ChemSpider 2D Image | Thujopsene | C15H24

Thujopsene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID390845

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-THUJOPSEN
(-)-Thujopsene
(−)-Thujopsene
(1aS,4aS,8aS)-2,4a,8,8-Tétraméthyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphtalène [French] [ACD/IUPAC Name]
(1aS,4aS,8aS)-2,4a,8,8-Tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene [ACD/IUPAC Name]
(1aS,4aS,8aS)-2,4a,8,8-Tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalin [German] [ACD/IUPAC Name]
(1S,6S,10S)-2,2,6,9-Tetramethyltricyclo[8.1.0.01.6]undec-8-ene
207-426-8 [EINECS]
470-40-6 [RN]
cis-Thujopsene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1907465 [DBID]
89235_FLUKA [DBID]
C09740 [DBID]
NSC 44707 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.4±0.8 kJ/mol
Flash Point: 105.9±6.6 °C
Index of Refraction: 1.518
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23224.45
ACD/KOC (pH 5.5): 46422.60
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23224.45
ACD/KOC (pH 7.4): 46422.60
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 214.7±5.0 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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0703  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  120 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07067
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  1.020  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0980
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4229
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1190
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.1997
     BioHC Half-Life (days)     : 15839.2471

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.01 Pa (0.0676 mm Hg)
  Log Koa (Koawin est  ): 5.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  3.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  2.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0128 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.034E+004
      Log Koc:  4.308 

 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 = 4.013 (BCF = 1.031e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.466  hours
    Half-Life from Model Lake :      136.2  hours   (5.673 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.35  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    66.16  percent
    Total to Air:               31.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0136          0.519        1000       
   Water     2.62            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  60.6            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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