ChemSpider 2D Image | VS1150000 | C18H34O4

VS1150000

  • Molecular FormulaC18H34O4
  • Average mass314.460 Da
  • Monoisotopic mass314.245697 Da
  • ChemSpider ID13837584

More details:






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

109-43-3 [RN]
203-672-5 [EINECS]
Decanedioic acid dibutyl ester
Decanedioic acid, dibutyl ester [ACD/Index Name]
dibutyl decanedioate
Dibutyl sebacate [ACD/IUPAC Name]
Dibutylsebacat [German] [ACD/IUPAC Name]
di-n-butyl sebacate
Di-n-butyl-sebacate
MFCD00027218 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4W5IH7FLNY [DBID]
84838_FLUKA [DBID]
84840_FLUKA [DBID]
AI3-00393 [DBID]
BRN 1798308 [DBID]
D03782 [DBID]
D49504_ALDRICH [DBID]
FEMA No. 2373 [DBID]
HSDB 309 [DBID]
NSC 3893 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to oily liquid; fruity but very mild odour with a very faint fruity oily taste Food and Agriculture Organization of the United Nations Dibutyl decanedioate
    • Toxicity:

      Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Synthetic Compound; Food Additive Toxin, Toxin-Target Database T3D4842
    • Safety:

      CAUTION: May be harmful if swallowed Alfa Aesar A18231
  • Gas Chromatography
    • Retention Index (Kovats):

      2145 (estimated with error: 47) NIST Spectra mainlib_352441, replib_195839, replib_14861, replib_227916
      2137 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 109433; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2140 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 109433; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
      2169 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 109433; 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):

      2137 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 109433; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2138.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 109433; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri
    • Retention Index (Linear):

      2180.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 109433; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 351.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 157.5±17.4 °C
Index of Refraction: 1.448
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13946.20
ACD/KOC (pH 5.5): 32224.76
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13946.20
ACD/KOC (pH 7.4): 32224.76
Polar Surface Area: 53 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 332.6±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    MP  (exp database):  -10 deg C
    BP  (exp database):  344.5 deg C
    VP  (exp database):  2.88E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04224
       log Kow used: 6.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  40 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054637 mg/L
    Wat Sol (Exper. database match) =  40.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
   Exper Database: 4.85E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -5.703  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1631
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3813  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3901  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1567
   Biowin6 (MITI Non-Linear Model):   0.9878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7490
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3251 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4966
      Log Koc:  3.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.940  days   
  Kb Half-Life at pH 7:       4.543  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.649 (BCF = 446.1)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.141E+004  hours   (892 days)
    Half-Life from Model Lake : 2.337E+005  hours   (9738 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.444           14           1000       
   Water     7.66            208          1000       
   Soil      42.6            416          1000       
   Sediment  49.3            1.87e+003    0          
     Persistence Time: 668 hr




                    

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