ChemSpider 2D Image | Methyl 3-[(2-nitrobenzoyl)amino]benzoate | C15H12N2O5

Methyl 3-[(2-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC15H12N2O5
  • Average mass300.266 Da
  • Monoisotopic mass300.074615 Da
  • ChemSpider ID12118954

More details:






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

3-[(2-Nitrobenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Acide N-[3-(méthoxycarbonyl)phényl]-2-nitrobenzènecarboximidique [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-nitrobenzoyl)amino]-, methyl ester [ACD/Index Name]
Benzoic acid, 3-[[(1Z)-hydroxy(2-nitrophenyl)methylene]amino]-, methyl ester [ACD/Index Name]
Methyl 3-[(2-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Methyl-3-[(2-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
Methyl-3-[(2-nitrobenzoyl)amino]benzoate
N-[3-(Methoxycarbonyl)phenyl]-2-nitrobenzenecarboximidic acid [ACD/IUPAC Name]
N-[3-(Methoxycarbonyl)phenyl]-2-nitrobenzolcarboximidsäure [German] [ACD/IUPAC Name]
METHYL 3-(2-NITROBENZAMIDO)BENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.5±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 51.56
ACD/KOC (pH 5.5): 550.17
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 9.72
ACD/KOC (pH 7.4): 103.73
Polar Surface Area: 105 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 227.3±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-008 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):  22.42
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6839
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6170
 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):  9.52E-006 Pa (7.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1192 E-12 cm3/molecule-sec
      Half-Life =     3.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.3
      Log Koc:  2.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.260  days   
  Kb Half-Life at pH 7:       1.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.416 (BCF = 26.06)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.262E+010  hours   (1.359E+009 days)
    Half-Life from Model Lake : 3.559E+011  hours   (1.483E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.38e-006       82.3         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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