ChemSpider 2D Image | Diethyl 2-isopropylidenesuccinate | C11H18O4

Diethyl 2-isopropylidenesuccinate

  • Molecular FormulaC11H18O4
  • Average mass214.258 Da
  • Monoisotopic mass214.120514 Da
  • ChemSpider ID220126

More details:

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

1,4-diethyl 2-(propan-2-ylidene)butanedioate
42103-98-0 [RN]
butanedioic acid, 2-(1-methylethylidene)-, diethyl ester
Diethyl 2-isopropylidenesuccinate
Diethyl-2-isopropylidensuccinat [German] [ACD/IUPAC Name]
[42103-98-0] [RN]
Diethyl 2-(propan-2-ylidene)succinate
diethyl 2-propan-2-ylidenebutanedioate
DIETHYL ISOPROPYLIDENE SUCCINATE
Diethyl Isopropylidenesuccinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_003518 [DBID]
NSC71580 [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: 276.8±15.0 °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: 128.3±18.8 °C
    Index of Refraction: 1.448
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.25
    ACD/KOC (pH 5.5): 661.94
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 61.25
    ACD/KOC (pH 7.4): 661.94
    Polar Surface Area: 53 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 31.7±3.0 dyne/cm
    Molar Volume: 210.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.046  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  162.9
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1277.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.961E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.975
      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)    :   0.9121
   Biowin6 (MITI Non-Linear Model):   0.9308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9395
 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):  5.88 Pa (0.0441 mm Hg)
  Log Koa (Koawin est  ): 6.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-007 
       Octanol/air (Koa) model:  2.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3849 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.028 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 2.96E-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 :  1.987E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.382  days   
  Kb Half-Life at pH 7:       1.106  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.423 (BCF = 26.51)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      576.7  hours   (24.03 days)
    Half-Life from Model Lake :       6414  hours   (267.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0563          0.523        1000       
   Water     26.3            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.284           3.24e+003    0          
     Persistence Time: 449 hr

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