ChemSpider 2D Image | Diethyl allyl(2-oxoethyl)malonate | C12H18O5

Diethyl allyl(2-oxoethyl)malonate

  • Molecular FormulaC12H18O5
  • Average mass242.268 Da
  • Monoisotopic mass242.115417 Da
  • ChemSpider ID345573

More details:

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

Allyl(2-oxoéthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl allyl(2-oxoethyl)malonate [ACD/IUPAC Name]
Diethyl-allyl(2-oxoethyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-oxoethyl)-2-(2-propen-1-yl)-, diethyl ester [ACD/Index Name]
Diethyl 2-allyl-2-(2-oxoethyl)malonate

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

AIDS150184 [DBID]
AIDS-150184 [DBID]
NCI60_031194 [DBID]
NSC686504 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 127.7±27.9 °C
Index of Refraction: 1.453
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.42
ACD/KOC (pH 5.5): 332.58
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.42
ACD/KOC (pH 7.4): 332.58
Polar Surface Area: 70 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 226.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00422  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1091
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4784.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0813
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3749
   Biowin6 (MITI Non-Linear Model):   0.9955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6924
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.563 Pa (0.00422 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3937 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 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): 0.000309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.71
      Log Koc:  1.104 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.543 (BCF = 3.492)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.805E+005  hours   (2.419E+004 days)
    Half-Life from Model Lake : 6.332E+006  hours   (2.638E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0301          4.04         1000       
   Water     28.2            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 637 hr

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