ChemSpider 2D Image | Methyl 4-(methylamino)-3-nitrobenzoate | C9H10N2O4

Methyl 4-(methylamino)-3-nitrobenzoate

  • Molecular FormulaC9H10N2O4
  • Average mass210.187 Da
  • Monoisotopic mass210.064056 Da
  • ChemSpider ID5965426

More details:

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

36242-50-9 [RN]
4-(Méthylamino)-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(methylamino)-3-nitro-, methyl ester [ACD/Index Name]
Methyl 4-(methylamino)-3-nitrobenzenecarboxylate
Methyl 4-(methylamino)-3-nitrobenzoate [ACD/IUPAC Name]
Methyl-4-(methylamino)-3-nitrobenzoat [German] [ACD/IUPAC Name]
[36242-50-9] [RN]
2-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzene
4-Methylamino-3-nitro-benzoic acid methyl ester
AC1OPWGE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05363664 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 362.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.9±25.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.12
    ACD/KOC (pH 5.5): 605.82
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 54.12
    ACD/KOC (pH 7.4): 605.82
    Polar Surface Area: 84 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 158.6±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  465.2
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -7.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2829
   Biowin2 (Non-Linear Model)     :   0.4226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0706
 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):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 9.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  0.00046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.0355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1953 E-12 cm3/molecule-sec
      Half-Life =     3.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.86
      Log Koc:  1.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.349E-002  L/mol-sec
  Kb Half-Life at pH 8:     341.572  days   
  Kb Half-Life at pH 7:       9.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.032 (BCF = 10.76)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.659E+005  hours   (1.524E+004 days)
    Half-Life from Model Lake : 3.991E+006  hours   (1.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0203          80.3         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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