ChemSpider 2D Image | variecolol | C25H38O2

variecolol

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID8842232
  • 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)-7-Isopropenyl-1,9a,11a-trimethyl-1,2,4,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-2aH-3-oxapentaleno[1',6':4,5,6]cycloocta[1,2-e]inden-2a-ol [ACD/IUPAC Name]
(1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS)-7-Isopropenyl-1,9a,11a-trimethyl-1,2,4,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-2aH-3-oxapentaleno[1',6':4,5,6]cycloocta[1,2-e]inden-2a-ol [German] [ACD/IUPAC Name]
(1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS)-7-Isopropényl-1,9a,11a-triméthyl-1,2,4,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadécahydro-2aH-3-oxapentaléno[1',6':4,5,6]cycloocta[1,2-e]indén-2a-ol [French] [ACD/IUPAC Name]
2aH-3-Oxapentaleno[1',6':4,5,6]cyclooct[1,2-e]inden-2a-ol, 1,2,4,6,6a,6b,7,8,9,9a,10,11,11a,12,12a,12b-hexadecahydro-1,9a,11a-trimethyl-7-(1-methylethenyl)-, (1R,2aS,4aE,6aR,6bR,7R,9aR,11aS,12aR,12bS) - [ACD/Index Name]
variecolol [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 195.0±23.0 °C
Index of Refraction: 1.558
Molar Refractivity: 110.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63632.08
ACD/KOC (pH 5.5): 95510.80
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63631.94
ACD/KOC (pH 7.4): 95510.59
Polar Surface Area: 29 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 341.3±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-008 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):  0.01663
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -4.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0667
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6861
 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):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (Koawin est  ): 11.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9029 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.767E+004
      Log Koc:  4.576 

 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 = 4.670 (BCF = 4.68e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3481  hours   (145 days)
    Half-Life from Model Lake : 3.813E+004  hours   (1589 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00199         0.442        1000       
   Water     0.852           4.32e+003    1000       
   Soil      40.5            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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