ChemSpider 2D Image | 1900578 | C10H20

1900578

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID17481

More details:






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

(2-Methyl-2-propanyl)cyclohexan [German] [ACD/IUPAC Name]
(2-Methyl-2-propanyl)cyclohexane [ACD/IUPAC Name]
(2-Méthyl-2-propanyl)cyclohexane [French] [ACD/IUPAC Name]
1900578
221-652-4 [EINECS]
2-Cyclohexyl-2-methylpropane
3178-22-1 [RN]
Cyclohexane, (1,1-dimethylethyl)- [ACD/Index Name]
GU9384375
MFCD00001471 [MDL number]
More...

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

0RGT19UCQ6 [DBID]
NSC 73719 [DBID]
NSC73719 [DBID]
UNII:0RGT19UCQ6 [DBID]
UNII-0RGT19UCQ6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar B24126
      3 Alfa Aesar B24126
      60 Alfa Aesar B24126
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B24126
      H226 Alfa Aesar B24126
      IRRITANT Matrix Scientific 098837
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B24126
      Warning Alfa Aesar B24126
  • Gas Chromatography
    • Retention Index (Kovats):

      994 (estimated with error: 39) NIST Spectra mainlib_230537, replib_113552, replib_118755
      1014.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 3178221; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1027.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 3178221; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1003 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 3178221; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1012 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 3178221; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1021 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 3178221; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1025 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 3178221; Active phase: Apiezon L; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Paris, C.; Alexandre, P., Stereochemical Investigation of Cyclohexane and Terpene Compounds by Gas Chromatography, J. Chromatogr. Sci., 10, 1972, 402-411.) NIST Spectra nist ri
      1005 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; CAS no: 3178221; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 24(2), 1971, 88-94.) NIST Spectra nist ri
      1062 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 3178221; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1075 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 3178221; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1088 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 3178221; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      975.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 3178221; Active phase: SE-30; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
      1014 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 3178221; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      982.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 3178221; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
      1000 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 3178221; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      1055.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; CAS no: 3178221; Active phase: Nukol; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
    • Retention Index (Linear):

      984 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 3178221; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Vendeuvre, C.; Bertoncini, F.; Thiebaut, D.; Martin, M.; Hennion, M.-C., Evluation of a retention model in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 28, 2005, 1129-1136.) NIST Spectra nist ri
      988 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 3178221; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Vendeuvre, C.; Bertoncini, F.; Thiebaut, D.; Martin, M.; Hennion, M.-C., Evluation of a retention model in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 28, 2005, 1129-1136.) NIST Spectra nist ri
      983.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; CAS no: 3178221; Active phase: SE-30; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Krupcik, J.; Repka, D.; Hevesi, T.; Garaj, J., Use of Kovats retention indices for characterizing solutes in complex samples separated by linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 406, 1987, 117-129.) NIST Spectra nist ri
      978.1 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 3178221; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451.) NIST Spectra nist ri
      982.2 (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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 3178221; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451.) NIST Spectra nist ri
      985.2 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 3178221; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 168.3±7.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.8 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3436.84
ACD/KOC (pH 5.5): 11824.34
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3436.84
ACD/KOC (pH 7.4): 11824.34
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 172.7±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) =  4.96
    Log Kow (Exper. database match) =  5.04
       Exper. Ref:  Ritter,S et al (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -41.2 deg C
    BP  (exp database):  171.5 deg C
    VP  (exp database):  2.33E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.204
       log Kow used: 5.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-001  atm-m3/mole
   Group Method:   1.12E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.989E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (exp database)
  Log Kaw used:  1.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.3304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.4967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3447
     BioHC Half-Life (days)     :  22.1155

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  311 Pa (2.33 mm Hg)
  Log Koa (Koawin est  ): 3.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-009 
       Octanol/air (Koa) model:  8.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-007 
       Mackay model           :  7.73E-007 
       Octanol/air (Koa) model:  6.65E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1772 E-12 cm3/molecule-sec
      Half-Life =     0.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.181 (BCF = 1516)
       log Kow used: 5.04 (expkow database)

 Volatilization from Water:
    Henry LC:  0.792 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.688 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    49.03  percent
    Total to Air:               50.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.19            23           1000       
   Water     19.8            900          1000       
   Soil      25.7            1.8e+003     1000       
   Sediment  49.3            8.1e+003     0          
     Persistence Time: 386 hr




                    

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