ChemSpider 2D Image | 2BD76YG9SI | C22H42O4

2BD76YG9SI

  • Molecular FormulaC22H42O4
  • Average mass370.566 Da
  • Monoisotopic mass370.308319 Da
  • ChemSpider ID29011

More details:






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

123-79-5 [RN]
204-652-9 [EINECS]
2BD76YG9SI
8OV4VO8 [WLN]
Adipate de dioctyle [French] [ACD/IUPAC Name]
Adipic acid, dioctyl ester
Adipic acid, dioctyl ester (8CI)
DICAPRYL ADIPATE
Dicaprylyl adipate
Di-n-octyl adipate
More...

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

AI3-17824 [DBID]
HSDB 366 [DBID]
NCI-C54386 [DBID]
NSC 16201 [DBID]
NSC16201 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2543 (estimated with error: 47) NIST Spectra mainlib_16425, replib_160800, replib_324471
      2540 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 123795; 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 (Lee):

      398.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 123795; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2540 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 123795; 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
      2834 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 250 C; Start time: 2 min; CAS no: 123795; Active phase: NB-351; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Onocha, P.A.; Ekundayo, O.; Oyelola, O.; Laakso, I., Essential oils of Dacryodes edulis (G. Don) H. J. Lam (African pear), Flavour Fragr. J., 14, 1999, 135-139.) NIST Spectra nist ri
    • Retention Index (Linear):

      2846 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 123795; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 123795; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) 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: 398.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 178.6±17.4 °C
Index of Refraction: 1.452
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 866098.38
ACD/KOC (pH 5.5): 618984.63
ACD/LogD (pH 7.4): 8.11
ACD/BCF (pH 7.4): 866098.38
ACD/KOC (pH 7.4): 618984.63
Polar Surface Area: 53 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 398.6±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    MP  (exp database):  -70 deg C
    BP  (exp database):  214 @ 5 mm Hg deg C
    VP  (exp database):  8.50E-07 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0004083
       log Kow used: 8.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.78 mg/L (22 deg C)
        Exper. Ref:  FELDER,JD ET AL. (1986)
     Water Sol (Exper. database match) =  10 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045783 mg/L
    Wat Sol (Exper. database match) =  0.78
       Exper. Ref:  FELDER,JD ET AL. (1986)
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-005  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -2.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1363
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2573  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3091  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1875
   Biowin6 (MITI Non-Linear Model):   0.9889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8530
 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):  0.000113 Pa (8.5E-007 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9773 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.747E+004
      Log Koc:  4.759 

 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 = 1.581 (BCF = 38.06)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      78.64  hours   (3.277 days)
    Half-Life from Model Lake :       1019  hours   (42.47 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.637           10.7         1000       
   Water     5.69            208          1000       
   Soil      30.1            416          1000       
   Sediment  63.6            1.87e+003    0          
     Persistence Time: 680 hr




                    

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