ChemSpider 2D Image | 4-Aminobenzoic acid | C7H7NO2

4-Aminobenzoic acid

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID953

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Featured data source



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

150-13-0 [RN]
4-Aminobenzoesäure [German] [ACD/IUPAC Name]
4-Aminobenzoic Acid [Wiki]
4-Aminobenzoic acid [ACD/IUPAC Name] [Wiki]
4-aminophenylcarboxylic acid
4-Carboxyphenylamine
Acide 4-aminobenzoïque [French] [ACD/IUPAC Name]
Acido p-aminobenzoico [Italian]
aminobenzoic acid [USP]
Aniline-4-carboxylic acid
More...

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

CHEBI:30753 [DBID]
06940_FLUKA [DBID]
100536_ALDRICH [DBID]
311715_SIGMA [DBID]
429767_ALDRICH [DBID]
442401_SUPELCO [DBID]
A9878_SIGMA [DBID]
AI3-02436 [DBID]
AIDS029700 [DBID]
AIDS-029700 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 339.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.4±23.2 °C
Index of Refraction: 1.637
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.40
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 104.2±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.96
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-005  (Modified Grain method)
    MP  (exp database):  188.5 deg C
    Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.683e+004
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6110 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5539.5 mg/L
    Wat Sol (Exper. database match) =  6110.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.5660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4421
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 9.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3784 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.686E+007  hours   (1.536E+006 days)
    Half-Life from Model Lake : 4.021E+008  hours   (1.676E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000425        6.36         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr




                    

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