ChemSpider 2D Image | Dimethyl isopropylidenemalonate | C8H12O4

Dimethyl isopropylidenemalonate

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID4334902

More details:

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

22035-53-6 [RN]
Dimethyl 2-(propan-2-ylidene)malonate
Dimethyl isopropylidenemalonate [ACD/IUPAC Name]
Dimethyl-isopropylidenmalonat [German] [ACD/IUPAC Name]
Isopropylidènemalonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(1-methylethylidene)-, dimethyl ester [ACD/Index Name]
[22035-53-6] [RN]
1,3-dimethyl 2-(propan-2-ylidene)propanedioate
2-(1-Methylethylidene)propanedioic acid 1,3-dimethyl ester
2-Boc-7-amino-2-azaspiro[3.5]nonane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08497 [DBID]
CCRIS 4693 [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: 178.9±13.0 °C at 760 mmHg
    Vapour Pressure: 1.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.5±3.0 kJ/mol
    Flash Point: 75.8±18.2 °C
    Index of Refraction: 1.440
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.72
    ACD/KOC (pH 5.5): 163.98
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.72
    ACD/KOC (pH 7.4): 163.98
    Polar Surface Area: 53 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 160.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.873  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4804
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0139
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0991  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8890
   Biowin6 (MITI Non-Linear Model):   0.9259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8615
 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):  106 Pa (0.794 mm Hg)
  Log Koa (Koawin est  ): 6.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  2.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1822 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.289 (BCF = 1.945)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2261  hours   (94.2 days)
    Half-Life from Model Lake : 2.477E+004  hours   (1032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            3.09         1000       
   Water     40.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 374 hr

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