ChemSpider 2D Image | (1beta,2alpha,5alpha)-Cedr-8(15)-ene | C15H24

(1β,2α,5α)-Cedr-8(15)-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID8211400

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1β,2α,5α)-Cedr-8(15)-en [German] [ACD/IUPAC Name]
(1β,2α,5α)-Cedr-8(15)-ene [ACD/IUPAC Name]
(1β,2α,5α)-Cédr-8(15)-ène [French] [ACD/IUPAC Name]
1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3S,3aR,7S,8aR)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.8 kJ/mol
Flash Point: 110.0±5.8 °C
Index of Refraction: 1.508
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13781.49
ACD/KOC (pH 5.5): 31951.86
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13781.49
ACD/KOC (pH 7.4): 31951.86
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 217.5±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0841  (Modified Grain method)
    Subcooled liquid VP: 0.119 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):  0.03316
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.853E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.2176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6131
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5463
     BioHC Half-Life (days)     : 3518.1130

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 5.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  5.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  4.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3181 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+004
      Log Koc:  4.336 

 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 = 4.309 (BCF = 2.039e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.386 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.465  hours
    Half-Life from Model Lake :      136.1  hours   (5.673 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.94  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    69.88  percent
    Total to Air:               27.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0799          3.36         1000       
   Water     2.62            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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