ChemSpider 2D Image | Methyl 2-amino-3-carboxybenzoate | C9H9NO4

Methyl 2-amino-3-carboxybenzoate

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID2073703

More details:

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

1,3-Benzenedicarboxylic acid, 2-amino-, monomethyl ester [ACD/Index Name]
2-Amino-3-(methoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-Amino-3-(methoxycarbonyl)benzoic acid [ACD/IUPAC Name]
2-Amino-isophthalic acid monomethyl ester
Acide 2-amino-3-(méthoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
Methyl 2-amino-3-carboxybenzoate
MFCD06200897 [MDL number]
[253120-47-7] [RN]
1,3-Benzenedicarboxylic acid, 2-amino-, 1-methyl ester
1,3-Benzenedicarboxylic acid, 2-amino-, monomethyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 370.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 177.8±25.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 22.17
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 142.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-006  (Modified Grain method)
    Subcooled liquid VP: 7.27E-005 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):  306.8
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   6.29E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7719
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7196
   Biowin6 (MITI Non-Linear Model):   0.7182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6298
 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):  0.00969 Pa (7.27E-005 mm Hg)
  Log Koa (Koawin est  ): 13.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000309 
       Octanol/air (Koa) model:  8.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5432 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0176 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.172E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.939  days   
  Kb Half-Life at pH 7:       1.011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.3E+010  hours   (5.418E+008 days)
    Half-Life from Model Lake : 1.419E+011  hours   (5.911E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.15e-006       19           1000       
   Water     18.4            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 756 hr

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