ChemSpider 2D Image | diisooctyl sebacate | C26H50O4

diisooctyl sebacate

  • Molecular FormulaC26H50O4
  • Average mass426.673 Da
  • Monoisotopic mass426.370911 Da
  • ChemSpider ID28959

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

diisooctyl sebacate
2-Ethylhexyl sebacate
bis(2-ethylhexyl) decanedioate
Bis(2-ethylhexyl) sebacate [ACD/IUPAC Name]
Bis(2-ethylhexyl)sebacat [German] [ACD/IUPAC Name]
Bis(ethylhexyl) sebacate
Decanedioic acid bis(2-ethylhexyl) ester
Decanedioic Acid Di(2-ethylhexyl) Ester
Decanedioic acid, bis(2-ethylhexyl) ester [ACD/Index Name]
di(2-ethylhexyl) sebacate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

290831_ALDRICH [DBID]
84818_FLUKA [DBID]
84822_FLUKA [DBID]
AI3-09124 [DBID]
BRN 1806504 [DBID]
CCRIS 6191 [DBID]
HSDB 2898 [DBID]
NSC 68878 [DBID]
NSC68878 [DBID]
PX 438 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2812 (estimated with error: 47) NIST Spectra mainlib_291915, replib_354211, replib_163558, replib_231624
      2792 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 122623; 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
    • Retention Index (Normal Alkane):

      2792 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 122623; 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
      2777.9 (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: 122623; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 189.7±18.2 °C
Index of Refraction: 1.454
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 9.86
ACD/LogD (pH 5.5): 8.91
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1669830.75
ACD/LogD (pH 7.4): 8.91
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1669830.75
Polar Surface Area: 53 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 465.4±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) =  10.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-006  (Modified Grain method)
    MP  (exp database):  -48 deg C
    BP  (exp database):  256 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.149e-006
       log Kow used: 10.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0528e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.08  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1096
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1333  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9200
   Biowin6 (MITI Non-Linear Model):   0.9376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3622
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0035 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.628E+005
      Log Koc:  5.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.105E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.316  days   
  Kb Half-Life at pH 7:       7.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.591 (BCF = 3.896)
       log Kow used: 10.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.37  hours
    Half-Life from Model Lake :      351.8  hours   (14.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.263           8.28         1000       
   Water     3.69            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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