ChemSpider 2D Image | Cembrenol | C20H38O


  • Molecular FormulaC20H38O
  • Average mass294.515 Da
  • Monoisotopic mass294.292267 Da
  • ChemSpider ID16787901
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Isopropyl-1,7,11-trimethyl-2-cyclotetradecen-1-ol [ACD/IUPAC Name]
(2E)-4-Isopropyl-1,7,11-trimethyl-2-cyclotetradecen-1-ol [German] [ACD/IUPAC Name]
(2E)-4-Isopropyl-1,7,11-triméthyl-2-cyclotétradécén-1-ol [French] [ACD/IUPAC Name]
2-Cyclotetradecen-1-ol, 1,7,11-trimethyl-4-(1-methylethyl)-, (2E)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 386.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 169.7±11.5 °C
Index of Refraction: 1.449
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88734.98
ACD/KOC (pH 5.5): 121178.48
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88734.98
ACD/KOC (pH 7.4): 121178.48
Polar Surface Area: 20 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 349.2±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.006729
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44249 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 :   2.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4234
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0625
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0507
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1741 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 3.486 (BCF = 3065)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.178  hours
    Half-Life from Model Lake :      211.3  hours   (8.804 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0397          2.74         1000       
   Water     1.92            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.11e+003 hr


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