ChemSpider 2D Image | Dimethyl allyl(2,4-dinitrophenyl)malonate | C14H14N2O8

Dimethyl allyl(2,4-dinitrophenyl)malonate

  • Molecular FormulaC14H14N2O8
  • Average mass338.270 Da
  • Monoisotopic mass338.075012 Da
  • ChemSpider ID2615177

More details:

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

Allyl(2,4-dinitrophényl)malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl allyl(2,4-dinitrophenyl)malonate [ACD/IUPAC Name]
Dimethyl-allyl(2,4-dinitrophenyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2,4-dinitrophenyl)-2-(2-propen-1-yl)-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 2-(2,4-dinitrophenyl)-2-(prop-2-en-1-yl)propanedioate
610315-42-9 [RN]
dimethyl 2-allyl-2-(2,4-dinitrophenyl)malonate
MFCD03617952 [MDL number]

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

ZINC04092962 [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: 426.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 168.5±30.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.33
    ACD/KOC (pH 5.5): 615.48
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.33
    ACD/KOC (pH 7.4): 615.48
    Polar Surface Area: 144 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 247.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 3.83E-006 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):  22.51
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.587E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1409
   Biowin2 (Non-Linear Model)     :   0.4070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1807  (months      )
   Biowin4 (Primary Survey Model) :   3.4474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2226
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9511 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.6
      Log Koc:  2.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-004  L/mol-sec
  Kb Half-Life at pH 8:      38.696  years  
  Kb Half-Life at pH 7:     386.956  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.212 (BCF = 16.28)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+009  hours   (4.904E+007 days)
    Half-Life from Model Lake : 1.284E+010  hours   (5.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       6.65e-006       6.56         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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