ChemSpider 2D Image | 3-Methyl-9-(2,3,6,6-tetramethyl-1-cyclohexen-1-yl)-1-nonanol | C20H38O

3-Methyl-9-(2,3,6,6-tetramethyl-1-cyclohexen-1-yl)-1-nonanol

  • Molecular FormulaC20H38O
  • Average mass294.515 Da
  • Monoisotopic mass294.292267 Da
  • ChemSpider ID2300470

More details:

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

1-Cyclohexene-1-nonanol, γ,2,3,6,6-pentamethyl- [ACD/Index Name]
3-Methyl-9-(2,3,6,6-tetramethyl-1-cyclohexen-1-yl)-1-nonanol [ACD/IUPAC Name]
3-Methyl-9-(2,3,6,6-tetramethyl-1-cyclohexen-1-yl)-1-nonanol [German] [ACD/IUPAC Name]
3-Méthyl-9-(2,3,6,6-tétraméthyl-1-cyclohexén-1-yl)-1-nonanol [French] [ACD/IUPAC Name]
3-METHYL-9-(2,3,6,6-TETRAMETHYLCYCLOHEX-1-EN-1-YL)NONAN-1-OL
96304-50-6 [RN]
perhydroretinol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 377.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 116.8±15.6 °C
Index of Refraction: 1.462
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 174599.89
ACD/KOC (pH 5.5): 196712.22
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 174599.89
ACD/KOC (pH 7.4): 196712.22
Polar Surface Area: 20 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 341.6±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  0.00404
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -1.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5821
   Biowin2 (Non-Linear Model)     :   0.1444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4633
   Biowin6 (MITI Non-Linear Model):   0.3107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0782
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7404 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+004
      Log Koc:  4.051 

 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 = 1.631 (BCF = 42.76)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000317 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.921  hours
    Half-Life from Model Lake :      197.6  hours   (8.233 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00414         0.267        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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