ChemSpider 2D Image | 3,7-Dimethyl-9-(2,2,6-trimethylcyclohexyl)-1-nonen-3-ol | C20H38O

3,7-Dimethyl-9-(2,2,6-trimethylcyclohexyl)-1-nonen-3-ol

  • Molecular FormulaC20H38O
  • Average mass294.515 Da
  • Monoisotopic mass294.292267 Da
  • ChemSpider ID10476049

More details:






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

3,7-Dimethyl-9-(2,2,6-trimethylcyclohexyl)-1-nonen-3-ol [ACD/IUPAC Name]
3,7-Dimethyl-9-(2,2,6-trimethylcyclohexyl)-1-nonen-3-ol [German] [ACD/IUPAC Name]
3,7-Diméthyl-9-(2,2,6-triméthylcyclohexyl)-1-nonén-3-ol [French] [ACD/IUPAC Name]
Cyclohexaneheptanol, α-ethenyl-α,ε,2,2,6-pentamethyl- [ACD/Index Name]
callyspinol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 334.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 149.1±4.7 °C
Index of Refraction: 1.458
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103704.62
ACD/KOC (pH 5.5): 135483.67
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103704.62
ACD/KOC (pH 7.4): 135483.67
Polar Surface Area: 20 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 344.0±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  0.006207
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2395
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1241  (months      )
   Biowin4 (Primary Survey Model) :   3.1159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7678
 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):  0.00122 Pa (9.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0816 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3629 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.778E+004
      Log Koc:  4.250 

 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 = 3.430 (BCF = 2693)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.957  hours
    Half-Life from Model Lake :      219.8  hours   (9.158 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       0.0458          4.84         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form