ChemSpider 2D Image | Diethyl allyl(isobutyl)malonate | C14H24O4

Diethyl allyl(isobutyl)malonate

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID97858

More details:

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

1,3-Diethyl 2-(2-methylpropyl)-2-(2-propen-1-yl)propanedioate
261-886-4 [EINECS]
2-Allyl-2-isobutylmalonic acid diethyl ester
59726-40-8 [RN]
Allyl(isobutyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl allyl(isobutyl)malonate [ACD/IUPAC Name]
Diethyl-allyl(isobutyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-methylpropyl)-2-(2-propen-1-yl)-, diethyl ester [ACD/Index Name]
(2-Methylpropyl)-2-propenylpropanedioic acid diethyl ester
[59726-40-8] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 276.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 120.6±20.2 °C
    Index of Refraction: 1.448
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 381.22
    ACD/KOC (pH 5.5): 2450.27
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.22
    ACD/KOC (pH 7.4): 2450.27
    Polar Surface Area: 53 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 262.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0108  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.163
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -3.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7899
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8718
   Biowin6 (MITI Non-Linear Model):   0.9001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2448
 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):  1.47 Pa (0.011 mm Hg)
  Log Koa (Koawin est  ): 7.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  1.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-005 
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9060 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.677 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): 0.000119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.4
      Log Koc:  2.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.602E-006  L/mol-sec
  Kb Half-Life at pH 8:    8442.323  years  
  Kb Half-Life at pH 7: 8.442E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      237.2  hours   (9.882 days)
    Half-Life from Model Lake :       2722  hours   (113.4 days)

 Removal In Wastewater Treatment:
    Total removal:              30.65  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.17  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.23            5.57         1000       
   Water     16.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  4.06            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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