ChemSpider 2D Image | Variecolactone | C25H36O3

Variecolactone

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID8914147
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS)-2a-Hydroxy-7-isopropenyl-1,9a,11a-trimethyl-1,2,2a,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-4H-3-oxapentaleno[1',6':4,5,6]cycloocta[1,2-e]inden-4- on [German] [ACD/IUPAC Name]
(1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS)-2a-Hydroxy-7-isopropenyl-1,9a,11a-trimethyl-1,2,2a,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-4H-3-oxapentaleno[1',6':4,5,6]cycloocta[1,2-e]inden-4- one [ACD/IUPAC Name]
(1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS)-2a-Hydroxy-7-isopropényl-1,9a,11a-triméthyl-1,2,2a,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadécahydro-4H-3-oxapentaléno[1',6':4,5,6]cycloocta[1,2-e]indén-4- one [French] [ACD/IUPAC Name]
4H-3-Oxapentaleno[1',6':4,5,6]cyclooct[1,2-e]inden-4-one, 1,2,2a,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-2a-hydroxy-1,9a,11a-trimethyl-7-(1-methylethenyl)-, (1R,2aS,4aE,6aR,6bR,7R,9aR,11aS ,12aR,12bS)- [ACD/Index Name]
Variecolactone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 207.2±22.9 °C
Index of Refraction: 1.565
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16167.01
ACD/KOC (pH 5.5): 35819.86
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16165.28
ACD/KOC (pH 7.4): 35816.04
Polar Surface Area: 47 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 338.1±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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):  0.01485
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.350E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8532  (months      )
   Biowin4 (Primary Survey Model) :   3.0615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1370
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 12.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  1.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2853 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.621E+004
      Log Koc:  4.750 

 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 = 4.637 (BCF = 4.338e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.333E+004  hours   (1805 days)
    Half-Life from Model Lake : 4.728E+005  hours   (1.97E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0132          1.36         1000       
   Water     1.59            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.61e+003 hr




                    

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