ChemSpider 2D Image | trans-4-Methylcyclohexanemethanol | C8H16O

trans-4-Methylcyclohexanemethanol

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID19979439

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(trans-4-Methylcyclohexyl)methanol [German] [ACD/IUPAC Name]
(trans-4-Methylcyclohexyl)methanol [ACD/IUPAC Name]
(trans-4-Méthylcyclohexyl)méthanol [French] [ACD/IUPAC Name]
3937-49-3 [RN]
Cyclohexanemethanol, 4-methyl-, trans- [ACD/Index Name]
trans-4-Methylcyclohexanemethanol
((1r,4r)-4-Methylcyclohexyl)methanol
(4-Methylcyclohexyl)methanol [ACD/IUPAC Name]
[(1r,4r)-4-methylcyclohexyl]methanol
1-(Hydroxymethyl)-4-methylcyclohexane
More...

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

9TEH6BZ70K [DBID]
UNII:9TEH6BZ70K [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 192.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±6.0 kJ/mol
    Flash Point: 80.2±8.6 °C
    Index of Refraction: 1.445
    Molar Refractivity: 38.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.60
    ACD/KOC (pH 5.5): 393.30
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.60
    ACD/KOC (pH 7.4): 393.30
    Polar Surface Area: 20 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 30.4±3.0 dyne/cm
    Molar Volume: 145.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0588  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2024
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5244.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-006  atm-m3/mole
   Group Method:   6.43E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7922  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6455
   Biowin6 (MITI Non-Linear Model):   0.7240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5141
 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):  7.07 Pa (0.053 mm Hg)
  Log Koa (Koawin est  ): 6.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  2.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5255 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      104.3  hours   (4.344 days)
    Half-Life from Model Lake :       1232  hours   (51.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             15.5         1000       
   Water     26.8            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 447 hr

    Click to predict properties on the Chemicalize site


    Advertisement