ChemSpider 2D Image | (-)-alpha-cuprenene | C15H24

(-)-α-cuprenene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4475308

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-α-cuprenene
1,3-Cyclohexadiene, 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]- [ACD/Index Name]
1-Methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]-1,3-cyclohexadien [German] [ACD/IUPAC Name]
1-Methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]-1,3-cyclohexadiene [ACD/IUPAC Name]
1-Méthyl-4-[(1S)-1,2,2-triméthylcyclopentyl]-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
(-)-&α
(-)-&α;-cuprenene
1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene
-cuprenene
α-Cuprenene

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

CHEBI:63701 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.0±0.8 kJ/mol
Flash Point: 102.0±13.0 °C
Index of Refraction: 1.496
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15518.67
ACD/KOC (pH 5.5): 34785.71
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15518.67
ACD/KOC (pH 7.4): 34785.71
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 228.2±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0171  (Modified Grain method)
    Subcooled liquid VP: 0.0295 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):  0.01419
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  1.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.2212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8978
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8818
     BioHC Half-Life (days)     :  76.1795

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.93 Pa (0.0295 mm Hg)
  Log Koa (Koawin est  ): 5.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  7.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  6.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.6485 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.990 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 4.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.1E+004
      Log Koc:  4.322 

 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 = 4.646 (BCF = 4.429e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.664 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.43  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    73.56  percent
    Total to Air:               23.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00216         0.11         1000       
   Water     2.2             900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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