ChemSpider 2D Image | Decyl octyl adipate | C24H46O4

Decyl octyl adipate

  • Molecular FormulaC24H46O4
  • Average mass398.620 Da
  • Monoisotopic mass398.339600 Da
  • ChemSpider ID7752

More details:

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

110-29-2 [RN]
203-754-0 [EINECS]
Adipate de décyle et d'octyle [French] [ACD/IUPAC Name]
Adipic acid, decyl octyl ester
Decyl octyl adipate [ACD/IUPAC Name]
decyl octyl hexanedioate
Decyl-octyladipat [German] [ACD/IUPAC Name]
Hexanedioic acid, decyl octyl ester [ACD/Index Name]
N-DECYL N-OCTYL ADIPATE
n-Octyl decyl adipate
More...

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

Q2A4A9Y14S [DBID]
HSDB 5397 [DBID]
Px-202 [DBID]
UNII:Q2A4A9Y14S [DBID]
UNII-Q2A4A9Y14S [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2741 (estimated with error: 47) NIST Spectra mainlib_133266, replib_324473
      2745 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 110292; 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):

      2745 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 110292; 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: 0.9±0.1 g/cm3
Boiling Point: 420.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 188.6±18.2 °C
Index of Refraction: 1.454
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 9.53
ACD/LogD (pH 5.5): 9.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3497912.50
ACD/LogD (pH 7.4): 9.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3497912.50
Polar Surface Area: 53 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 431.7±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) =  9.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  230 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.978e-005
       log Kow used: 9.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.153e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.24  (KowWin est)
  Log Kaw used:  -2.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1230
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1953  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2687  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2028
   Biowin6 (MITI Non-Linear Model):   0.9894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9050
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8034 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.737E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.337  days   
  Kb Half-Life at pH 7:       4.636  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       41.8  hours   (1.742 days)
    Half-Life from Model Lake :      623.4  hours   (25.97 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.306           9.58         1000       
   Water     3.71            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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