ChemSpider 2D Image | Ethyl 3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate | C17H16N2O6

Ethyl 3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID773123

More details:

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

3-[(4-Méthoxy-3-nitrobenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
349620-40-2 [RN]
Benzoic acid, 3-[(4-methoxy-3-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-3-[(4-methoxy-3-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-(4-Methoxy-3-nitro-benzoylamino)-benzoic acid ethyl ester
ethyl 3-(4-methoxy-3-nitrobenzamido)benzoate
ethyl 3-{[(4-methoxy-3-nitrophenyl)carbonyl]amino}benzoate
MFCD02862054

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

ZINC00456783 [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: 458.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.9±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.01
    ACD/KOC (pH 5.5): 1128.21
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.00
    ACD/KOC (pH 7.4): 1128.16
    Polar Surface Area: 110 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 258.5±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) =  3.32

 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):  3.989
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.257E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3972
 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  ): 16.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  5.14E+003 
   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 =   7.7475 E-12 cm3/molecule-sec
      Half-Life =     1.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.567 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    :  262.9
      Log Koc:  2.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.330  days   
  Kb Half-Life at pH 7:       2.008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.86)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.453E+011  hours   (1.855E+010 days)
    Half-Life from Model Lake : 4.857E+012  hours   (2.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       2.6e-006        33.1         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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