ChemSpider 2D Image | 3,3,5-Trimethylcyclohexanol | C9H18O

3,3,5-Trimethylcyclohexanol

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID7997

More details:






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

116-02-9 [RN]
204-122-7 [EINECS]
3,3,5-Trimethylcyclohexanol [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexanol [German] [ACD/IUPAC Name]
3,3,5-Triméthylcyclohexanol [French] [ACD/IUPAC Name]
3,3,5-TRIMETHYLCYCLOHEXANOL, (1R-CIS)-
3,3,5-TRIMETHYLCYCLOHEXANOL, (1S-CIS)-
3,3,5-TRIMETHYLCYCLOHEXANOL, CIS-(±)-
Cyclohexanol, 3,3,5-trimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08CL3G94GH [DBID]
MFCD00019378 [DBID]
UNII:08CL3G94GH [DBID]
3T046ESA4Q [DBID]
AI3-01646 [DBID]
AI3-37788 [DBID]
BRN 0605368 [DBID]
BRN 2203314 [DBID]
C05235 [DBID]
CHEBI:27957 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 187.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.3±6.0 kJ/mol
Flash Point: 73.2±10.9 °C
Index of Refraction: 1.448
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.14
ACD/KOC (pH 5.5): 907.22
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.14
ACD/KOC (pH 7.4): 907.22
Polar Surface Area: 20 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 161.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0455  (Modified Grain method)
    MP  (exp database):  37.3 deg C
    BP  (exp database):  202 deg C
    Subcooled liquid VP: 0.0588 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):  840.8
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2586.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.5821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1148
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 6.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  4.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  3.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0886 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.2
      Log Koc:  1.494 

 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 = 1.553 (BCF = 35.73)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.46  hours   (1.978 days)
    Half-Life from Model Lake :      617.8  hours   (25.74 days)

 Removal In Wastewater Treatment:
    Total removal:               5.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.99  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            14.2         1000       
   Water     24.8            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.365           3.24e+003    0          
     Persistence Time: 453 hr




                    

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