ChemSpider 2D Image | Aminohippuric acid | C9H10N2O3

Aminohippuric acid

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID2063

More details:



Featured data source



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

Aminohippuric acid [Wiki]
p-Aminohippuric Acid
2-[4-Aminophenylcarboxyamino]-acetic acid
aminohippurate
Glycine, N-(4-aminobenzoyl)- [ACD/Index Name]
N-(4-Aminobenzoyl)glycin [German] [ACD/IUPAC Name]
N-(4-Aminobenzoyl)glycine [ACD/IUPAC Name]
N-(4-Aminobenzoyl)glycine [French] [ACD/IUPAC Name]
PAH
paraaminohippuric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1422_SIGMA [DBID]
AI3-52275 [DBID]
AIDS019143 [DBID]
AIDS-019143 [DBID]
DivK1c_000694 [DBID]
HSDB 2139 [DBID]
KBio1_000694 [DBID]
KBio2_001790 [DBID]
KBio2_004358 [DBID]
KBio2_006926 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.6±25.9 °C
Index of Refraction: 1.620
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 143.2±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) =  -0.46
    Log Kow (Exper. database match) =  -0.89
       Exper. Ref:  Fleck,C & Braunlich,H (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    MP  (exp database):  198.5 deg C
    Subcooled liquid VP: 1.45E-006 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):  1.32e+004
       log Kow used: -0.89 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (exp database)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.8427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9455  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.2016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1786
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0216 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (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: -0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+012  hours   (1.333E+011 days)
    Half-Life from Model Lake :  3.49E+013  hours   (1.454E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.33e-008       2.4          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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