ChemSpider 2D Image | 4-{(1S,3E)-1-Hydroxy-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]-4-methyl-3-hexen-1-yl}-2(5H)-furanone | C25H38O4

4-{(1S,3E)-1-Hydroxy-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]-4-methyl-3-hexen-1-yl}-2(5H)-furanone

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID4509065

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[(1S,3E)-6-[(1S,2R,3R,4aS,8aS)-decahydro-3-hydroxy-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]-1-hydroxy-4-methyl-3-hexen-1-yl]- [ACD/Index Name]
4-{(1S,3E)-1-Hydroxy-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]-4-methyl-3-hexen-1-yl}-2(5H)-furanon [German] [ACD/IUPAC Name]
4-{(1S,3E)-1-Hydroxy-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]-4-méthyl-3-hexén-1-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]
4-{(1S,3E)-1-Hydroxy-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]-4-methyl-3-hexen-1-yl}-2(5H)-furanone [ACD/IUPAC Name]
thorectandrol E

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

NSC721167 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4986.46
ACD/KOC (pH 5.5): 15433.78
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4986.46
ACD/KOC (pH 7.4): 15433.78
Polar Surface Area: 67 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 364.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.5E-012 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):  0.04321
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.292E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -6.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6797
   Biowin2 (Non-Linear Model)     :   0.5401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5757
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5770
 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):  1.27E-009 Pa (9.5E-012 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8573 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3119
      Log Koc:  3.494 

 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 = 3.659 (BCF = 4560)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+005  hours   (9468 days)
    Half-Life from Model Lake : 2.479E+006  hours   (1.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0085          0.374        1000       
   Water     6.02            900          1000       
   Soil      42.3            1.8e+003     1000       
   Sediment  51.6            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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