ChemSpider 2D Image | Diethyl diallylmalonate | C13H20O4

Diethyl diallylmalonate

  • Molecular FormulaC13H20O4
  • Average mass240.296 Da
  • Monoisotopic mass240.136154 Da
  • ChemSpider ID69126

More details:






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

221-696-4 [EINECS]
3195-24-2 [RN]
Diallylmalonate de diéthyle [French] [ACD/IUPAC Name]
diethyl 2,2-diallylmalonate
Diethyl diallylmalonate [ACD/IUPAC Name]
Diethyl-diallylmalonat [German] [ACD/IUPAC Name]
Malonic acid, diallyl-, diethyl ester
MFCD00009126 [MDL number]
Propanedioic acid, 2,2-di-2-propen-1-yl-, diethyl ester [ACD/Index Name]
Propanedioic acid, di-2-propenyl-, diethyl ester
More...

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

283479_ALDRICH [DBID]
AI3-04982 [DBID]
CCRIS 4693 [DBID]
NSC30683 [DBID]
NSC46842 [DBID]
ZINC01661235 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 243.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 106.7±24.4 °C
Index of Refraction: 1.455
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.03
ACD/KOC (pH 5.5): 1310.49
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.03
ACD/KOC (pH 7.4): 1310.49
Polar Surface Area: 53 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 240.3±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0385  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  243.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.77
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -4.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7976
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9879
   Biowin6 (MITI Non-Linear Model):   0.9431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3492
 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):  4.95 Pa (0.0371 mm Hg)
  Log Koa (Koawin est  ): 7.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  7.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-005 
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  0.000618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2210 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 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): 3.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.4
      Log Koc:  2.304 

 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 = 1.963 (BCF = 91.86)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      406.8  hours   (16.95 days)
    Half-Life from Model Lake :       4567  hours   (190.3 days)

 Removal In Wastewater Treatment:
    Total removal:              12.26  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           3.18         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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