ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 2-methyl-3,5-dinitrobenzoate | C17H14N2O7

2-(4-Methylphenyl)-2-oxoethyl 2-methyl-3,5-dinitrobenzoate

  • Molecular FormulaC17H14N2O7
  • Average mass358.302 Da
  • Monoisotopic mass358.080109 Da
  • ChemSpider ID1179428

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

2-(4-Methylphenyl)-2-oxoethyl 2-methyl-3,5-dinitrobenzoate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-2-methyl-3,5-dinitrobenzoat [German] [ACD/IUPAC Name]
2-Méthyl-3,5-dinitrobenzoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-3,5-dinitro-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] 2-methyl-3,5-dinitrobenzoate
2-(4-methylphenyl)-2-oxoethyl 3,5-bisnitro-2-methylbenzoate
2-Methyl-3,5-dinitro-benzoic acid 2-oxo-2-p-tolyl-ethyl ester
2-oxo-2-(p-tolyl)ethyl 2-methyl-3,5-dinitrobenzoate
438541-35-6 [RN]
AC1LRE2I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/08795028 [DBID]
ZINC01313705 [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: 565.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 242.6±32.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 651.25
    ACD/KOC (pH 5.5): 3594.85
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 651.25
    ACD/KOC (pH 7.4): 3594.85
    Polar Surface Area: 135 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 259.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  2.81
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-013  atm-m3/mole
   Group Method:   9.30E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2572
   Biowin2 (Non-Linear Model)     :   0.0898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0362  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0859
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1022
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0372 E-12 cm3/molecule-sec
      Half-Life =     1.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.004E+002  L/mol-sec
  Kb Half-Life at pH 8:      14.433  minutes
  Kb Half-Life at pH 7:       2.405  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.077 (BCF = 11.95)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+009  hours   (7.436E+007 days)
    Half-Life from Model Lake : 1.947E+010  hours   (8.112E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.27e-005       42.5         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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