ChemSpider 2D Image | Hexahydro-p-cresol | C7H14O

Hexahydro-p-cresol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID11040

More details:






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

1-Methyl-4-cyclohexanol
209-664-8 [EINECS]
4-Methylcyclohexanol [ACD/IUPAC Name]
4-Methylcyclohexanol [German] [ACD/IUPAC Name]
4-Méthylcyclohexanol [French] [ACD/IUPAC Name]
589-91-3 [RN]
Cyclohexanol, 4-methyl- [ACD/Index Name]
Hexahydro-p-cresol
[589-91-3]
4-methyl-1-cyclohexanol
More...

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

MFCD00001449 [DBID]
153095_ALDRICH [DBID]
66360_FLUKA [DBID]
AI3-01169 [DBID]
MFCD00064170 [DBID]
MFCD00064171 [DBID]
NSC 3714 [DBID]
NSC3714 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 41) NIST Spectra mainlib_227875, mainlib_229342, mainlib_227876, replib_20239, replib_113808, replib_114801, replib_288540, replib_363984
    • Retention Index (Linear):

      929 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 589913; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      941 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 589913; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589913; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) 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: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.25
ACD/KOC (pH 5.5): 256.06
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.25
ACD/KOC (pH 7.4): 256.06
Polar Surface Area: 20 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 123.4±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) =  2.05
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.344  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9.2 deg C
    BP  (exp database):  174 deg C
    VP  (exp database):  3.89E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.008e+004
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (20 deg C)
        Exper. Ref:  HALL,LH ET AL (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16085 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  HALL,LH ET AL (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-006  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -3.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6378
   Biowin6 (MITI Non-Linear Model):   0.7191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4881
 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):  51.9 Pa (0.389 mm Hg)
  Log Koa (Koawin est  ): 5.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-008 
       Octanol/air (Koa) model:  5.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-006 
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  4.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1671 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      100.6  hours   (4.19 days)
    Half-Life from Model Lake :       1187  hours   (49.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            13.4         1000       
   Water     34.3            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0991          3.24e+003    0          
     Persistence Time: 396 hr




                    

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