ChemSpider 2D Image | 4,4-Dimethylcyclohexanol | C8H16O

4,4-Dimethylcyclohexanol

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID120494

More details:

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

4,4-dimethylcyclohexan-1-ol
4,4-Dimethylcyclohexanol [ACD/IUPAC Name]
4,4-Dimethylcyclohexanol [German] [ACD/IUPAC Name]
4,4-Diméthylcyclohexanol [French] [ACD/IUPAC Name]
932-01-4 [RN]
Cyclohexanol, 4,4-dimethyl- [ACD/Index Name]
Cyclohexanol,4,4-dimethyl-
MFCD00101954 [MDL number]
(1-Cyano-3-methyl-butyl)-carbamic acid benzyl ester
(S)-N-Cbz-Leucinenitrile
More...

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

CCRIS 4693 [DBID]
ZINC00167053 [DBID]
ZINC02145618 [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: 186.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 49.1±6.0 kJ/mol
Flash Point: 66.6±10.9 °C
Index of Refraction: 1.456
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.62
ACD/KOC (pH 5.5): 364.54
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.62
ACD/KOC (pH 7.4): 364.54
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.164  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2179
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7702.7 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:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -3.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.6417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6516
   Biowin6 (MITI Non-Linear Model):   0.7470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0349
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 5.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  2.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  1.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3993 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.27
      Log Koc:  1.285 

 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 = 1.231 (BCF = 17.04)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.81  hours   (3.159 days)
    Half-Life from Model Lake :        922  hours   (38.42 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            15.7         1000       
   Water     26.9            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.191           3.24e+003    0          
     Persistence Time: 443 hr

Click to predict properties on the Chemicalize site


Advertisement