ChemSpider 2D Image | DIETHYL METHYLPROPYLMALONATE | C11H20O4

DIETHYL METHYLPROPYLMALONATE

  • Molecular FormulaC11H20O4
  • Average mass216.274 Da
  • Monoisotopic mass216.136154 Da
  • ChemSpider ID38014

More details:

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

55898-43-6 [RN]
Diethyl 2-methyl-2-propylmalonate
Diethyl methyl(propyl)malonate [ACD/IUPAC Name]
DIETHYL METHYLPROPYLMALONATE
Diethyl-methyl(propyl)malonat [German] [ACD/IUPAC Name]
Méthyl(propyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-methyl-2-propyl-, diethyl ester [ACD/Index Name]
1,3-DIETHYL 2-METHYL-2-PROPYLPROPANEDIOATE
1246815-67-7 [RN]
diethyl 2-methyl-2-propylpropanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC71211 [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: 233.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 100.3±16.9 °C
Index of Refraction: 1.434
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.49
ACD/KOC (pH 5.5): 534.95
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.49
ACD/KOC (pH 7.4): 534.95
Polar Surface Area: 53 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0954  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  161.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -4.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8090
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8402  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0231
   Biowin6 (MITI Non-Linear Model):   0.9667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6312
 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):  11.9 Pa (0.0895 mm Hg)
  Log Koa (Koawin est  ): 6.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-007 
       Octanol/air (Koa) model:  1.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.08E-006 
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2198 E-12 cm3/molecule-sec
      Half-Life =     1.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.97
      Log Koc:  1.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.250E-004  L/mol-sec
  Kb Half-Life at pH 8:      51.673  years  
  Kb Half-Life at pH 7:     516.728  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      377.5  hours   (15.73 days)
    Half-Life from Model Lake :       4241  hours   (176.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            41.3         1000       
   Water     25.4            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.269           3.24e+003    0          
     Persistence Time: 474 hr

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