ChemSpider 2D Image | Diethyl isobutyrylmalonate | C11H18O5

Diethyl isobutyrylmalonate

  • Molecular FormulaC11H18O5
  • Average mass230.258 Da
  • Monoisotopic mass230.115417 Da
  • ChemSpider ID265085

More details:

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

1,3-diethyl 2-(2-methylpropanoyl)propanedioate
21633-78-3 [RN]
Diethyl isobutyrylmalonate [ACD/IUPAC Name]
Diethyl-isobutyrylmalonat [German] [ACD/IUPAC Name]
Isobutyrylmalonate de diéthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-methyl-1-oxopropyl)-, diethyl ester [ACD/Index Name]
[21633-78-3] [RN]
Diethyl (2-methylpropanoyl)propanedioate
diethyl 2-(2-methylpropanoyl)propanedioate
Diethyl 2-isobutyrylmalonate
More...

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

MFCD00048557 [DBID]
NSC174095 [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: 274.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 113.9±21.8 °C
Index of Refraction: 1.439
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.76
ACD/KOC (pH 5.5): 215.29
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.58
ACD/KOC (pH 7.4): 195.41
Polar Surface Area: 70 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 214.9±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8226
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9483  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8314
   Biowin6 (MITI Non-Linear Model):   0.9122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1899
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 8.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  3.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  0.00251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9790 E-12 cm3/molecule-sec
      Half-Life =     1.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (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 :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+006  hours   (4.245E+004 days)
    Half-Life from Model Lake : 1.111E+007  hours   (4.631E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0199          42.9         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 592 hr

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