ChemSpider 2D Image | Methyl 2-[(4-nitrobenzoyl)amino]benzoate | C15H12N2O5

Methyl 2-[(4-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC15H12N2O5
  • Average mass300.266 Da
  • Monoisotopic mass300.074615 Da
  • ChemSpider ID688502

More details:

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

2-[(4-Nitrobenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-nitrobenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(4-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[(4-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-(4-Nitro-benzoylamino)-benzoic acid methyl ester
75541-86-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-[(4-nitrophenyl)carbonylamino]benzoate
methyl 2-{[(4-nitrophenyl)carbonyl]amino}benzoate
MFCD00401816

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

BAS 00090492 [DBID]
ZINC00285265 [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: 408.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 200.9±24.6 °C
    Index of Refraction: 1.646
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.33
    ACD/KOC (pH 5.5): 1556.99
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.32
    ACD/KOC (pH 7.4): 1556.88
    Polar Surface Area: 101 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 218.0±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) =  3.14

 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):  10.31
       log Kow used: 3.14 (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]:  3.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.036
      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  ): 15.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  267 
   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 =   4.3621 E-12 cm3/molecule-sec
      Half-Life =     2.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.425 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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.720 (BCF = 52.49)
       log Kow used: 3.14 (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:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       4.2e-006        58.8         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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