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Links & References
E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens.
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006
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User Data
- experimental physchem properties
- miscellaneous
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Visual appearance of the given substance.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4-Hydroxy-benzoesaeure
4-hydroxy-benzoic acid
p-Carboxyphenol
p-hydroxy-Benzoic acid
4-hydroxy-benzoate
Paraben-acid
p-hydroxy-Benzoate
114-63-6
[RN]
16782-08-4
[RN]
202-804-9
[EINECS/ELINCS]
More...
4-Carboxyphenol
4-HBA
4-hydroxybenzoate
4-Hydroxybenzoesaeure
4-HYDROXYBENZOIC ACID
99-96-7
[RN]
Acido p-idrossibenzoico
[Italian]
Benzoic acid, 4-hydroxy
Benzoic acid, 4-hydroxy-
Benzoic acid, p-hydroxy
Benzoic acid, p-hydroxy-
HYDROXYBENZOIC ACID, PARA
Kyselina 4-hydroxybenzoova
[Czech]
PHB
p-hydroxybenzoate
p-Hydroxybenzoic acid
p-Oxybenzoesaure
[German]
p-Salicylic acid
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
1.42
XLogP:
1.20
ALOGPS:
1.58
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.33
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ACD/LogD (pH 7.4): |
-1.33
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
11.46
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
3
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#H bond donors: |
2
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
35.53
Å2
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Index of Refraction: |
1.615
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Molar Refractivity: |
35.06
cm3
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Molar Volume: |
100.3
cm3
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Polarizability: |
13.9
10-24cm3
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Surface Tension: |
64.4
dyne/cm
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Density: |
1.375
g/cm3
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Flash Point: |
171.3
°C
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Enthalpy of Vaporization: |
61.14
kJ/mol
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Boiling Point: |
336.2
°C at 760 mmHg
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Vapour Pressure: |
4.48E-05
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.39
Log Kow (Exper. database match) = 1.58
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.03E-006 (Modified Grain method)
MP (exp database): 214.5 deg C
VP (exp database): 1.92E-07 mm Hg at 25 deg C
Subcooled liquid VP: 1.44E-005 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.45e+004
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4872.4 mg/L
Wat Sol (Exper. database match) = 5000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.13E-011 atm-m3/mole
Group Method: 5.60E-012 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.811E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -9.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.915
Log Koa (experimental database): 8.080
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9745
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0382 (weeks )
Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7753
Biowin6 (MITI Non-Linear Model): 0.8757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8007
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00192 Pa (1.44E-005 mm Hg)
Log Koa (Exp database): 8.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00156
Octanol/air (Koa) model: 2.95E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0534
Mackay model : 0.111
Octanol/air (Koa) model: 0.00236
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec
Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.47
Log Koc: 1.371
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.229E+008 hours (5.12E+006 days)
Half-Life from Model Lake : 1.34E+009 hours (5.585E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000119 19.7 1000
Water 28.1 360 1000
Soil 71.9 720 1000
Sediment 0.0698 3.24e+003 0
Persistence Time: 661 hr
Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008) Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008)
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