ChemSpider 2D Image | 2-(4-Methyl-3-cyclohexen-1-yl)-2-propanol | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID13850142

More details:

Featured data source

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

2-(4-Methyl-3-cyclohexen-1-yl)-2-propanol [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanol [German] [ACD/IUPAC Name]
2-(4-Méthyl-3-cyclohexén-1-yl)-2-propanol [French] [ACD/IUPAC Name]
202-680-6 [EINECS]
3-Cyclohexene-1-methanol, α,α,4-trimethyl- [ACD/Index Name]
98-55-5 [RN]

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

NSC 21449 [DBID]
PC 593 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.483
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.49
ACD/KOC (pH 5.5): 1067.98
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.49
ACD/KOC (pH 7.4): 1067.98
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 165.0±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) =  3.33
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  Li,J & Perdue,EM (1995)
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0196  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  217.5 deg C
    VP  (exp database):  4.23E-02 mm Hg at 24 deg C
    Subcooled liquid VP: 0.0508 mm Hg (24 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  371.7
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  710 mg/L (25 deg C)
        Exper. Ref:  LI,J & PERDUE,EM (1995)
     Water Sol (Exper. database match) =  1980 mg/L (20 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1767.3 mg/L
    Wat Sol (Exper. database match) =  710.00
       Exper. Ref:  LI,J & PERDUE,EM (1995)
    Wat Sol (Exper. database match) =  1980.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-005  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
   Exper Database: 1.22E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -3.302  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3999
   Biowin6 (MITI Non-Linear Model):   0.2970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1310
 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):  6.77 Pa (0.0508 mm Hg)
  Log Koa (Koawin est  ): 6.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-007 
       Octanol/air (Koa) model:  9.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-005 
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  7.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0734 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.85
      Log Koc:  1.762 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      60.87  hours   (2.536 days)
    Half-Life from Model Lake :      768.2  hours   (32.01 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.73  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0258          0.509        1000       
   Water     17.9            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.773           8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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