ChemSpider 2D Image | Dimethyl allyl(2-nitrophenyl)malonate | C14H15NO6

Dimethyl allyl(2-nitrophenyl)malonate

  • Molecular FormulaC14H15NO6
  • Average mass293.272 Da
  • Monoisotopic mass293.089935 Da
  • ChemSpider ID3061571

More details:

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

Allyl(2-nitrophényl)malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl allyl(2-nitrophenyl)malonate [ACD/IUPAC Name]
Dimethyl-allyl(2-nitrophenyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-nitrophenyl)-2-(2-propen-1-yl)-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 2-(2-nitrophenyl)-2-(prop-2-en-1-yl)propanedioate
610315-36-1 [RN]
dimethyl 2-allyl-2-(2-nitrophenyl)malonate
MFCD03617785 [MDL number]

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

ZINC04072877 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 140.5±29.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.61
    ACD/KOC (pH 5.5): 762.32
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.61
    ACD/KOC (pH 7.4): 762.32
    Polar Surface Area: 98 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 236.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 8.46E-005 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):  28.99
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4673
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.1173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1040
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4209 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.516 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): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.8
      Log Koc:  2.664 

 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 = 1.352 (BCF = 22.49)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.322E+006  hours   (1.801E+005 days)
    Half-Life from Model Lake : 4.715E+007  hours   (1.964E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00187         6.48         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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