ChemSpider 2D Image | Methyl 3-[(2-methoxy-5-methylphenyl)carbamoyl]-5-nitrobenzoate | C17H16N2O6

Methyl 3-[(2-methoxy-5-methylphenyl)carbamoyl]-5-nitrobenzoate

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID698502

More details:

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

3-[(2-Méthoxy-5-méthylphényl)carbamoyl]-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2-methoxy-5-methylphenyl)amino]carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-[(2-methoxy-5-methylphenyl)carbamoyl]-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-[(2-methoxy-5-methylphenyl)carbamoyl]-5-nitrobenzoat [German] [ACD/IUPAC Name]
332943-20-1 [RN]
methyl 3-((2-methoxy-5-methylphenyl)carbamoyl)-5-nitrobenzoate
methyl 3-[(2-methoxy-5-methylanilino)carbonyl]-5-nitrobenzoate
methyl 3-{[(2-methoxy-5-methylphenyl)amino]carbonyl}-5-nitrobenzoate
methyl 3-nitro-5-[(2-methoxy-5-methylanilino)carbonyl]benzoate
methyl 5-[N-(2-methoxy-5-methylphenyl)carbamoyl]-3-nitrobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15431665 [DBID]
BAS 01936411 [DBID]
ZINC00303886 [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: 454.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.94
    ACD/KOC (pH 5.5): 1711.57
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.92
    ACD/KOC (pH 7.4): 1711.44
    Polar Surface Area: 110 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 258.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-011  (Modified Grain method)
    Subcooled liquid VP: 9.15E-009 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):  23.53
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2217  (months      )
   Biowin4 (Primary Survey Model) :   3.6856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6995
 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):  1.22E-006 Pa (9.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2379 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.9
      Log Koc:  2.363 

 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 = 1.162 (BCF = 14.51)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.352E+011  hours   (2.23E+010 days)
    Half-Life from Model Lake : 5.838E+012  hours   (2.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.72e-006       8.78         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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