ChemSpider 2D Image | Diethyl isobutylidenemalonate | C11H18O4

Diethyl isobutylidenemalonate

  • Molecular FormulaC11H18O4
  • Average mass214.258 Da
  • Monoisotopic mass214.120514 Da
  • ChemSpider ID309576

More details:

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

(2-Méthylpropylidène)malonate de diéthyle [French] [ACD/IUPAC Name]
5652-68-6 [RN]
Diethyl (2-methylpropylidene)malonate [ACD/IUPAC Name]
Diethyl isobutylidenemalonate
Diethyl-(2-methylpropyliden)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-methylpropylidene)-, diethyl ester [ACD/Index Name]
[5652-68-6] [RN]
1,3-diethyl 2-(2-methylpropylidene)propanedioate
Diethyl 2-(2-methylpropylidene)malonate
diethyl 2-(2-methylpropylidene)propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC408239 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 101.7±18.2 °C
Index of Refraction: 1.448
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.14
ACD/KOC (pH 5.5): 714.46
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.14
ACD/KOC (pH 7.4): 714.46
Polar Surface Area: 53 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 210.9±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.063  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  210.3
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1302.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.446E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9939
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8182
   Biowin6 (MITI Non-Linear Model):   0.8907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6741
 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):  7.97 Pa (0.0598 mm Hg)
  Log Koa (Koawin est  ): 7.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-007 
       Octanol/air (Koa) model:  3.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  0.000304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2432 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.96
      Log Koc:  1.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.324 (BCF = 21.06)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1273  hours   (53.04 days)
    Half-Life from Model Lake : 1.401E+004  hours   (583.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.838           9.56         1000       
   Water     26.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.226           3.24e+003    0          
     Persistence Time: 464 hr

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