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ChemSpider 2D Image | fusicoccadiene | C20H32

fusicoccadiene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID8835170
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6S,6aS,10aR)-3-Isopropyl-6,9,10a-trimethyl-1,2,4,5,6,6a,7,8,10,10a-decahydrodicyclopenta[a,d][8]annulen [German] [ACD/IUPAC Name]
(6S,6aS,10aR)-3-Isopropyl-6,9,10a-trimethyl-1,2,4,5,6,6a,7,8,10,10a-decahydrodicyclopenta[a,d][8]annulene [ACD/IUPAC Name]
(6S,6aS,10aR)-3-Isopropyl-6,9,10a-triméthyl-1,2,4,5,6,6a,7,8,10,10a-décahydrodicyclopenta[a,d][8]annulène [French] [ACD/IUPAC Name]
Dicyclopenta[a,d]cyclooctene, 2,3,3a,4,5,6,8,9,9a,10-decahydro-1,4,9a-trimethyl-7-(1-methylethyl)-, (3aS,4S,9aR)- [ACD/Index Name]
fusicocca-2,10(14)-diene
fusicoccadiene
(6S,6aS,10aR)-6,9,10a-trimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,10,10a-decahydrodicyclopenta[a,d][8]annulene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 358.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.0±0.8 kJ/mol
Flash Point: 161.0±14.4 °C
Index of Refraction: 1.515
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 322244.75
ACD/KOC (pH 5.5): 305023.31
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 322244.75
ACD/KOC (pH 7.4): 305023.31
Polar Surface Area: 0 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 289.5±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000738 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):  0.0008834
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  1.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4339
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0835
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9136
     BioHC Half-Life (days)     : 819.5816

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0984 Pa (0.000738 mm Hg)
  Log Koa (Koawin est  ): 5.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  2.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5484 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   624.771851 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.641 Min
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.118E+005
      Log Koc:  5.326 

 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 = 3.548 (BCF = 3534)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.06 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.90  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    82.73  percent
    Total to Air:               12.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000691        0.0423       1000       
   Water     1.94            900          1000       
   Soil      27.7            1.8e+003     1000       
   Sediment  70.4            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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