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ChemSpider 2D Image | 2-Isopropenyl-5-methylcyclohexanol | C10H18O

2-Isopropenyl-5-methylcyclohexanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID22988

More details:






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

232-102-8 [EINECS]
256-557-7 [EINECS]
2-Isopropenyl-5-methylcyclohexanol [ACD/IUPAC Name]
2-Isopropenyl-5-methylcyclohexanol [German] [ACD/IUPAC Name]
2-Isopropényl-5-méthylcyclohexanol [French] [ACD/IUPAC Name]
50373-36-9 [RN]
5-Methyl-2-(1-methylethenyl)cyclohexanol
5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Cyclohexanol, 5-methyl-2-(1-methylethenyl)- [ACD/Index Name]
L6TJ AY1&U1 BQ D1 [WLN]
More...

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

AI3-02176 [DBID]
FEMA No. 2962 [DBID]
NSC 231369 [DBID]
NSC231369 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid, minty-herbaceous, bitter-sweet, harsh, camphoraceous odour Food and Agriculture Organization of the United Nations p-Menth-8-en-3-ol
    • Safety:

      22-36/37/38 Alfa Aesar B20260
      26-36/37 Alfa Aesar B20260
      26-36/37-60 Alfa Aesar B20260
      H302-H315-H319-H335 Alfa Aesar B20260
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20260
      Warning Alfa Aesar B20260
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20260
  • Gas Chromatography
    • Retention Index (Kovats):

      1196 (estimated with error: 41) NIST Spectra mainlib_121994, mainlib_77591, mainlib_227964, replib_114829, replib_164107, replib_90830, replib_63591, replib_109181
    • Retention Index (Normal Alkane):

      1153 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529022; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1213 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 529022; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529022; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529022; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1165 (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: 90 C; End T: 220 C; Start time: 2 min; CAS no: 529022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Agnihotri, V.K.; Agarwal, S.G.; Dhar, P.L.; Thappa, R.K.; Baleshwar; Kapahi, B.K.; Saxena, R.K.; Qazi, G.N., Essential oil composition of Mentha pulegium L. growing wild in the north-western Himalayas India, Flavour Fragr. J., 20, 2005, 607-610.) NIST Spectra nist ri
      1214 (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: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 529022; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Sarkarzadeh, H.; Jamalian, A., Chemical composition of the essential oils of Anthemis altissima L. grown in Iran, Flavour Fragr. J., 19, 2004, 213-216.) NIST Spectra nist ri
      1158 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 529022; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1561 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 529022; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) 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: 197.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.36
ACD/KOC (pH 5.5): 888.17
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.36
ACD/KOC (pH 7.4): 888.17
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00496  (Modified Grain method)
    MP  (exp database):  78 deg C
    Subcooled liquid VP: 0.0158 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  308.6
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  943.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.262E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5241
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4210
 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):  2.11 Pa (0.0158 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2251 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.19
      Log Koc:  1.821 

 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 = 1.898 (BCF = 79.13)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.53  hours   (2.314 days)
    Half-Life from Model Lake :      709.9  hours   (29.58 days)

 Removal In Wastewater Treatment:
    Total removal:              11.03  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.20  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.324           3.08         1000       
   Water     24.1            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.825           3.24e+003    0          
     Persistence Time: 457 hr




                    

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