ChemSpider 2D Image | Beta-ethoxyethyl sebacate | C18H34O6

β-ethoxyethyl sebacate

  • Molecular FormulaC18H34O6
  • Average mass346.459 Da
  • Monoisotopic mass346.235535 Da
  • ChemSpider ID66585

More details:

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

624-10-2 [RN]
Bis(2-ethoxyethyl) sebacate [ACD/IUPAC Name]
Bis(2-ethoxyethyl)sebacat [German] [ACD/IUPAC Name]
Decanedioic acid, 1,10-bis(2-ethoxyethyl) ester
Decanedioic acid, bis(2-ethoxyethyl) ester [ACD/Index Name]
Sébacate de bis(2-éthoxyéthyle) [French] [ACD/IUPAC Name]
Sebacic acid, bis(2-ethoxyethyl) ester
β-ethoxyethyl sebacate
[624-10-2] [RN]
1,10-BIS(2-ETHOXYETHYL) DECANEDIOATE
More...

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

AI3-01357 [DBID]
NSC 1811 [DBID]
NSC 4200 [DBID]
NSC1811 [DBID]
NSC4200 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2297 (estimated with error: 89) NIST Spectra mainlib_355643, replib_73364, replib_132937
      2270 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 624102; 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):

      2270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 624102; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 407.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 172.6±23.2 °C
Index of Refraction: 1.448
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.09
ACD/KOC (pH 5.5): 1914.63
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.09
ACD/KOC (pH 7.4): 1914.63
Polar Surface Area: 71 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 345.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-005  (Modified Grain method)
    Subcooled liquid VP: 4.19E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.812
       log Kow used: 3.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  220 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.319 mg/L
    Wat Sol (Exper. database match) =  220.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   4.25E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2362
   Biowin2 (Non-Linear Model)     :   0.3518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0645
   Biowin6 (MITI Non-Linear Model):   0.9628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8700
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00559 Pa (4.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2292 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.02
      Log Koc:  1.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.241E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.648  days   
  Kb Half-Life at pH 7:       1.770  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.214 (BCF = 163.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.564E+008  hours   (1.068E+007 days)
    Half-Life from Model Lake : 2.797E+009  hours   (1.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.17e-005       6.54         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


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