ChemSpider 2D Image | Diisobutyl oxalate | C10H18O4

Diisobutyl oxalate

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID218274

More details:

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

2050-61-5 [RN]
Bis(2-methylpropyl) oxalate
Diisobutyl oxalate [ACD/IUPAC Name]
Diisobutyloxalat [German] [ACD/IUPAC Name]
Ethanedioic acid, bis(2-methylpropyl) ester [ACD/Index Name]
Oxalate de diisobutyle [French] [ACD/IUPAC Name]
Oxalic acid, bis(isobutyl) ester
23515-35-7 [RN]
bis(2-methylpropyl)oxalate
OXALIC ACID DIISOBUTYL ESTER

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

NSC67394 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1222 (estimated with error: 47) NIST Spectra mainlib_309368

    • Retention Index (Normal Alkane):

      1236 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2050615; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1253.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 270 C; Start time: 2 min; CAS no: 2050615; Active phase: SPB-1; Data type: Normal alkane RI; Authors: MacKenzie, S.L.; Tenaschuk, D.; Fortier, G., Capillary gas chromatography of some mono-, di- and tricarboxylic acid isobutyl ester derivatives, J. Chromatogr., 367, 1986, 181-186.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 229.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 96.1±18.8 °C
Index of Refraction: 1.428
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.51
ACD/KOC (pH 5.5): 343.63
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.51
ACD/KOC (pH 7.4): 343.63
Polar Surface Area: 53 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 201.3±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0823  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  229 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  539.2
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1951.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0326  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7970
   Biowin6 (MITI Non-Linear Model):   0.9102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5818
 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):  10.3 Pa (0.0776 mm Hg)
  Log Koa (Koawin est  ): 5.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-007 
       Octanol/air (Koa) model:  7.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  5.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1177 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.011 (BCF = 10.26)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.13  hours   (2.63 days)
    Half-Life from Model Lake :      807.9  hours   (33.66 days)

 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.40  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            28.2         1000       
   Water     28.9            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 427 hr

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