ChemSpider 2D Image | 1-(2,2,6-Trimethylcyclohexyl)-3-pentanol | C14H28O

1-(2,2,6-Trimethylcyclohexyl)-3-pentanol

  • Molecular FormulaC14H28O
  • Average mass212.372 Da
  • Monoisotopic mass212.214020 Da
  • ChemSpider ID97482

More details:






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

1-(2,2,6-Trimethylcyclohexyl)-3-pentanol [ACD/IUPAC Name]
1-(2,2,6-Trimethylcyclohexyl)-3-pentanol [German] [ACD/IUPAC Name]
1-(2,2,6-Triméthylcyclohexyl)-3-pentanol [French] [ACD/IUPAC Name]
262-115-4 [EINECS]
5-(2,6,6-Trimethylcyclohexyl)pentan-3-ol
60241-52-3 [RN]
Cyclohexanepropanol, α-ethyl-2,2,6-trimethyl- [ACD/Index Name]
1-(2,2,6-TRIMETHYLCYCLOHEXYL)PENTAN-3-OL
CYCLOHEXANEPROPANOL,A-ETHYL-2,2,6-TRIMETHYL-
α-ethyl-2,2,6-trimethylcyclohexanepropanol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 116.7±8.6 °C
Index of Refraction: 1.444
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1222.84
ACD/KOC (pH 5.5): 5643.37
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1222.84
ACD/KOC (pH 7.4): 5643.37
Polar Surface Area: 20 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 249.8±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000317  (Modified Grain method)
    Subcooled liquid VP: 0.000496 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):  3.581
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-005  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -2.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6212
   Biowin2 (Non-Linear Model)     :   0.3515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4924
   Biowin6 (MITI Non-Linear Model):   0.3810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0527
 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):  0.0661 Pa (0.000496 mm Hg)
  Log Koa (Koawin est  ): 8.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-005 
       Octanol/air (Koa) model:  2.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8409 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.3
      Log Koc:  2.810 

 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 = 3.387 (BCF = 2439)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.852  hours
    Half-Life from Model Lake :      229.7  hours   (9.57 days)

 Removal In Wastewater Treatment:
    Total removal:              85.51  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.30  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.34            9.93         1000       
   Water     7.76            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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