ChemSpider 2D Image | Methyl 3-[(4-carbamoylphenyl)carbamoyl]-5-nitrobenzoate | C16H13N3O6

Methyl 3-[(4-carbamoylphenyl)carbamoyl]-5-nitrobenzoate

  • Molecular FormulaC16H13N3O6
  • Average mass343.291 Da
  • Monoisotopic mass343.080444 Da
  • ChemSpider ID650461

More details:

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

3-[(4-Carbamoylphényl)carbamoyl]-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-[(4-carbamoylphenyl)carbamoyl]-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-[(4-carbamoylphenyl)carbamoyl]-5-nitrobenzoat [German] [ACD/IUPAC Name]
349084-61-3 [RN]
methyl 3-((4-carbamoylphenyl)carbamoyl)-5-nitrobenzoate
methyl 3-({[4-(aminocarbonyl)phenyl]amino}carbonyl)-5-nitrobenzoate
MFCD02006778
N-(4-Carbamoyl-phenyl)-5-nitro-isophthalamic acid methyl ester

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

BIM-0012519.P001 [DBID]
CBMicro_012769 [DBID]
EU-0009906 [DBID]
ZINC00184092 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 511.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.2±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.80
    ACD/KOC (pH 5.5): 151.36
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.80
    ACD/KOC (pH 7.4): 151.35
    Polar Surface Area: 144 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 68.7±3.0 dyne/cm
    Molar Volume: 236.7±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-013  (Modified Grain method)
    Subcooled liquid VP: 9.96E-011 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):  319.8
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1582
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0895
 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):  1.33E-008 Pa (9.96E-011 mm Hg)
  Log Koa (Koawin est  ): 16.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  3.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5523 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.14
      Log Koc:  1.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.353E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.843  days   
  Kb Half-Life at pH 7:      18.428  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.145 (BCF = 1.398)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+013  hours   (2.238E+012 days)
    Half-Life from Model Lake : 5.859E+014  hours   (2.441E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4e-006          18.9         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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