ChemSpider 2D Image | Diethyl bis(2-methyl-2-propen-1-yl)malonate | C15H24O4

Diethyl bis(2-methyl-2-propen-1-yl)malonate

  • Molecular FormulaC15H24O4
  • Average mass268.349 Da
  • Monoisotopic mass268.167450 Da
  • ChemSpider ID210171

More details:

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

Bis(2-méthyl-2-propén-1-yl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl bis(2-methyl-2-propen-1-yl)malonate [ACD/IUPAC Name]
Diethyl-bis(2-methyl-2-propen-1-yl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2,2-bis(2-methyl-2-propen-1-yl)-, diethyl ester [ACD/Index Name]
1,3-DIETHYL 2,2-BIS(2-METHYLPROP-2-EN-1-YL)PROPANEDIOATE
4162-61-2 [RN]
5408-35-5 [RN]
Diethyl 2,2-bis(2-methylallyl)malonate
diethyl 2,2-bis(2-methylprop-2-enyl)propanedioate
diethyl bis(2-methylprop-2-en-1-yl)propanedioate

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

NSC46822 [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: 285.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 124.4±24.4 °C
Index of Refraction: 1.456
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.25
ACD/KOC (pH 5.5): 4240.37
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 820.25
ACD/KOC (pH 7.4): 4240.37
Polar Surface Area: 53 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 272.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0048  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.413
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.024E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -3.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7842
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8929
   Biowin6 (MITI Non-Linear Model):   0.8786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.64 Pa (0.0048 mm Hg)
  Log Koa (Koawin est  ): 8.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  3.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  0.0031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.6930 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  481.4
      Log Koc:  2.683 

 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 = 2.806 (BCF = 639.7)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      176.4  hours   (7.349 days)
    Half-Life from Model Lake :       2061  hours   (85.89 days)

 Removal In Wastewater Treatment:
    Total removal:              58.71  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.05  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0791          1.96         1000       
   Water     14.7            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement