ChemSpider 2D Image | Variecolin | C25H36O2


  • Molecular FormulaC25H36O2
  • Average mass368.552 Da
  • Monoisotopic mass368.271515 Da
  • ChemSpider ID4980914
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source

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

(2aS,5S,5aS,5bS,7E,8aR,11S,11aS,12aR)-5-Isopropenyl-2a,11,12a-trimethyl-9-oxo-1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydrocyclopenta[4,5]cycloocta[1,2-e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(2aS,5S,5aS,5bS,7E,8aR,11S,11aS,12aR)-5-Isopropenyl-2a,11,12a-trimethyl-9-oxo-1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydrocyclopenta[4,5]cycloocta[1,2-e]indene-8-carbaldehyde [ACD/IUPAC Name]
(2aS,5S,5aS,5bS,7E,8aR,11S,11aS,12aR)-5-Isopropényl-2a,11,12a-triméthyl-9-oxo-1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadécahydrocyclopenta[4,5]cycloocta[1,2-e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclopenta[4,5]cyclooct[1,2-e]indene-8-carboxaldehyde, 1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydro-2a,11,12a-trimethyl-5-(1-methylethenyl)-9-oxo-, (2aS,5S,5aS,5bS,7E,8aR,11S,11aS,12aR)- [ACD/Index Name]
Cyclopenta[4,5]cyclooct[1,2-e]indene-8-carboxaldehyde, 1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydro-2a,11,12a-trimethyl-5-(1-methylethenyl)-9-oxo-, (2aS,5S,5aS,5bS,8aR,11S,11aS,12aR)-
Variecolin [Wiki]

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

AIDS224381 [DBID]
AIDS-224381 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 178.1±25.7 °C
Index of Refraction: 1.543
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22364.48
ACD/KOC (pH 5.5): 45185.62
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22364.48
ACD/KOC (pH 7.4): 45185.62
Polar Surface Area: 34 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 351.8±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 8.87E-007 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):  0.06802
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.904E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -4.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4957
   Biowin2 (Non-Linear Model)     :   0.7419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9603  (months      )
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5130
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2440
 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):  0.000118 Pa (8.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.00893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4360 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.383000 E-17 cm3/molecule-sec
      Half-Life =     0.481 Days (at 7E11 mol/cm3)
      Half-Life =     11.542 Hrs
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.473E+004
      Log Koc:  4.928 

 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 = 3.670 (BCF = 4677)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3493  hours   (145.5 days)
    Half-Life from Model Lake : 3.826E+004  hours   (1594 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0233          1.7          1000       
   Water     4.33            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 3.28e+003 hr


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