ChemSpider 2D Image | Methyl N-(2,4-dinitrobenzoyl)valinate | C13H15N3O7

Methyl N-(2,4-dinitrobenzoyl)valinate

  • Molecular FormulaC13H15N3O7
  • Average mass325.274 Da
  • Monoisotopic mass325.091003 Da
  • ChemSpider ID2118677

More details:

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

Methyl N-(2,4-dinitrobenzoyl)valinate [ACD/IUPAC Name]
Methyl-N-(2,4-dinitrobenzoyl)valinat [German] [ACD/IUPAC Name]
N-(2,4-Dinitrobenzoyl)valinate de méthyle [French] [ACD/IUPAC Name]
Valine, N-(2,4-dinitrobenzoyl)-, methyl ester [ACD/Index Name]
2-(2,4-Dinitro-benzoylamino)-3-methyl-butyric acid methyl ester
methyl 2-[(2,4-dinitrobenzoyl)amino]-3-methylbutanoate
methyl 2-[(2,4-dinitrophenyl)carbonylamino]-3-methylbutanoate
methyl N-[(2,4-dinitrophenyl)carbonyl]valinate
MFCD00813614

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 476.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±28.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.61
    ACD/KOC (pH 5.5): 201.25
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.60
    ACD/KOC (pH 7.4): 201.14
    Polar Surface Area: 147 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 240.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-010  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  123.9
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3669
   Biowin2 (Non-Linear Model)     :   0.5358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2272  (months      )
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2358
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8448
 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):  7.56E-006 Pa (5.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4848 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255.6
      Log Koc:  2.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.614 (BCF = 4.11)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+011  hours   (5.232E+009 days)
    Half-Life from Model Lake :  1.37E+012  hours   (5.707E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.56e-006       22.4         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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