ChemSpider 2D Image | TI0889000 | C20H26O4

TI0889000

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID6519

More details:






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

1,2-Benzenedicarboxylic acid, dicyclohexyl ester [ACD/Index Name]
201-545-9 [EINECS]
84-61-7 [RN]
Dicyclohexyl benzene-1,2-dicarboxylate
Dicyclohexyl phthalate [ACD/IUPAC Name]
Dicyclohexyl-phthalat [German] [ACD/IUPAC Name]
Di-tert-butyl azodicarboxylate
L6TJ AOVR BVO- AL6TJ [WLN]
MFCD00003849 [MDL number]
Phtalate de dicyclohexyle [French] [ACD/IUPAC Name]
More...

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

CGD15M7H2N [DBID]
. [DBID]
306150_ALDRICH [DBID]
36908_RIEDEL [DBID]
80110_FLUKA [DBID]
AI3-00515 [DBID]
BRN 1889288 [DBID]
C14529 [DBID]
CCRIS 6190 [DBID]
HF 191 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3643
    • Safety:

      26-37-60 Alfa Aesar H56004
      36/37/38 Alfa Aesar H56004
      GHS07 Biosynth W-104111
      H315; H319; H335 Biosynth W-104111
      H315-H319-H335 Alfa Aesar H56004
      Irritant SynQuest 2623-1-58
      P261; P305+P351+P338 Biosynth W-104111
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H56004
      Warning Alfa Aesar H56004
      Warning Biosynth W-104111
  • Gas Chromatography
    • Retention Index (Kovats):

      2561 (estimated with error: 47) NIST Spectra mainlib_250710, replib_232967, replib_313012, replib_315339
      2453 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 84617; 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
      2461 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 84617; 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
      2475 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 250 C; CAS no: 84617; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2434 (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: 84617; 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
      2454.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 84617; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2453 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84617; 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
      2461 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84617; 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
      2483.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 84617; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2511.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 84617; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2468 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 84617; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2516.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 84617; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
    • Retention Index (Linear):

      2472 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 340 C; CAS no: 84617; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Messadi, D.; Vergnaud, J.-M., Quick identification and analysis of plasticizers in PVC by programmed-temperature gas chromatography using the best stationary phases, J. Appl. Polym. Sci., 24, 1979, 1215-1225.) 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: 425.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 206.6±19.6 °C
Index of Refraction: 1.544
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6482.34
ACD/KOC (pH 5.5): 18622.12
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6482.34
ACD/KOC (pH 7.4): 18622.12
Polar Surface Area: 53 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 288.6±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    MP  (exp database):  66 deg C
    BP  (exp database):  218 @ 4.5 mm Hg deg C
    VP  (exp database):  8.69E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.21E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04098
       log Kow used: 6.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4027 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-007  atm-m3/mole
   Group Method:   6.43E-008  atm-m3/mole
   Exper Database: 1.00E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.859E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -5.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6716
   Biowin6 (MITI Non-Linear Model):   0.6144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3232
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2718 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764E+004
      Log Koc:  4.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.883E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.166  years  
  Kb Half-Life at pH 7:      11.662  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.076 (BCF = 1.191e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.064E+004  hours   (443.5 days)
    Half-Life from Model Lake : 1.163E+005  hours   (4845 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.113           10.6         1000       
   Water     3.16            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 2.88e+003 hr




                    

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