ChemSpider 2D Image | 1776065 | C10H18O4

1776065

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID15472

More details:






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

1776065
2050-60-4 [RN]
218-092-8 [EINECS]
Butyl ethanedioate
Butyl oxalate
DI BUTYL OXALATE
Dibutyl ethanedioate
Dibutyl oxalate [ACD/IUPAC Name]
Dibutylethandioat
Dibutyloxalat [German] [ACD/IUPAC Name]
More...

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

S18C168OWC [DBID]
227137_ALDRICH [DBID]
AI3-06011 [DBID]
NSC 8468 [DBID]
NSC8468 [DBID]
UNII:S18C168OWC [DBID]
UNII-DJ1F4R673N [DBID]
UNII-S18C168OWC [DBID]
ZINC01586759 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1350 (estimated with error: 47) NIST Spectra mainlib_133325, replib_228979, replib_152022
      1359 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 2050604; Active phase: SE-30; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Separation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuse, Bull. Soc. Chim. Fr., 6, 1963, 1242-1252.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1319 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 2050604; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1320 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 2050604; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 2050604; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1321 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 2050604; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1359 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 220 C; CAS no: 2050604; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1325 (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: 2050604; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 108.9±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.32
ACD/KOC (pH 5.5): 371.40
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.32
ACD/KOC (pH 7.4): 371.40
Polar Surface Area: 53 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0439  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.5 deg C
    BP  (exp database):  241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  403.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.95 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]:  2.893E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2165
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6293  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5520  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0952
   Biowin6 (MITI Non-Linear Model):   0.9852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 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):  5.63 Pa (0.0422 mm Hg)
  Log Koa (Koawin est  ): 5.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  8.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1345 E-12 cm3/molecule-sec
      Half-Life =     1.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.51
      Log Koc:  1.796 

 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 = 1.124 (BCF = 13.31)
       log Kow used: 2.37 (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:               3.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       3.6             28.1         1000       
   Water     28.9            208          1000       
   Soil      67.4            416          1000       
   Sediment  0.142           1.87e+003    0          
     Persistence Time: 276 hr




                    

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