ChemSpider 2D Image | Dicyclohexyl adipate | C18H30O4

Dicyclohexyl adipate

  • Molecular FormulaC18H30O4
  • Average mass310.428 Da
  • Monoisotopic mass310.214417 Da
  • ChemSpider ID12756

More details:






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

1,6-Dicyclohexyl hexanedioate
212-702-6 [EINECS]
849-99-0 [RN]
Adipate de dicyclohexyle [French] [ACD/IUPAC Name]
adipic acid dicyclohexyl ester
Dicyclohexyl adipate [ACD/IUPAC Name]
Dicyclohexyladipat [German] [ACD/IUPAC Name]
Hexanedioic acid, dicyclohexyl ester [ACD/Index Name]
32564-25-3 [RN]
4-06-00-00041 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01028 [DBID]
BRN 1997888 [DBID]
NSC 4199 [DBID]
NSC4199 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2272 (estimated with error: 47) NIST Spectra mainlib_132884, replib_324269
      2282 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 849990; 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):

      2247 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 849990; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      2254 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 210 C; CAS no: 849990; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      2261 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 220 C; CAS no: 849990; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      2269 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 849990; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      2234 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 849990; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2282 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 849990; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 192.7±19.6 °C
Index of Refraction: 1.488
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1938.70
ACD/KOC (pH 5.5): 7848.69
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1938.70
ACD/KOC (pH 7.4): 7848.69
Polar Surface Area: 53 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 294.9±5.0 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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09269
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.940E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8959
   Biowin6 (MITI Non-Linear Model):   0.9072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1625
 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):  0.0119 Pa (8.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00901 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0609 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5185
      Log Koc:  3.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.126E-002  L/mol-sec
  Kb Half-Life at pH 8:     256.656  days   
  Kb Half-Life at pH 7:       7.027  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.863 (BCF = 7298)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7700  hours   (320.8 days)
    Half-Life from Model Lake : 8.415E+004  hours   (3506 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.327           9.49         1000       
   Water     7.72            360          1000       
   Soil      41.1            720          1000       
   Sediment  50.9            3.24e+003    0          
     Persistence Time: 988 hr




                    

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