ChemSpider 2D Image | 4-Hydroxybenzoate | C7H5O3

4-Hydroxybenzoate

  • Molecular FormulaC7H5O3
  • Average mass137.113 Da
  • Monoisotopic mass137.024414 Da
  • ChemSpider ID94748
  • Charge - Charge


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Hydroxybenzoat [German] [ACD/IUPAC Name]
4-hydroxy-benzoate
4-Hydroxybenzoate [ACD/IUPAC Name]
4-Hydroxybenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, ion(1-) [ACD/Index Name]
p-hydroxybenzoate
p-hydroxy-Benzoate
456-23-5 [RN]
4-Hydroxybenzoate ion
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

c0104 [DBID]
CHEBI:17879 [DBID]
ZINC00332752 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 336.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 171.3±19.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.38
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 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




                    

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