ChemSpider 2D Image | [(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(Hydroxymethyl)-5-oxotetrahydro-2-furanyl]-3-methyl-3-penten-1-yl}-2,4a-dimethyl-5-methylenedecahydro-1-naphthalenyl]methyl acetate | C27H42O5

[(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(Hydroxymethyl)-5-oxotetrahydro-2-furanyl]-3-methyl-3-penten-1-yl}-2,4a-dimethyl-5-methylenedecahydro-1-naphthalenyl]methyl acetate

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID4509062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(Hydroxymethyl)-5-oxotetrahydro-2-furanyl]-3-methyl-3-penten-1-yl}-2,4a-dimethyl-5-methylendecahydro-1-naphthalinyl]methyl-acetat [German] [ACD/IUPAC Name]
[(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(Hydroxymethyl)-5-oxotetrahydro-2-furanyl]-3-methyl-3-penten-1-yl}-2,4a-dimethyl-5-methylenedecahydro-1-naphthalenyl]methyl acetate [ACD/IUPAC Name]
2(3H)-Furanone, 5-[(2E)-5-[(1S,2S,4aS,8aR)-1-[(acetyloxy)methyl]decahydro-2,4a-dimethyl-5-methylene-1-naphthalenyl]-3-methyl-2-penten-1-yl]dihydro-4-(hydroxymethyl)-, (5R)- [ACD/Index Name]
Acétate de [(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(hydroxyméthyl)-5-oxotétrahydro-2-furanyl]-3-méthyl-3-pentén-1-yl}-2,4a-diméthyl-5-méthylènedécahydro-1-naphtalényl]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516434/
thorectandrol B

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

NSC721164 [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: 561.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 177.9±13.9 °C
Index of Refraction: 1.525
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9165.30
ACD/KOC (pH 5.5): 23861.30
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9165.30
ACD/KOC (pH 7.4): 23861.30
Polar Surface Area: 73 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 409.2±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-014  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  0.0167
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8027
   Biowin6 (MITI Non-Linear Model):   0.3866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3271
 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):  1.3E-009 Pa (9.77E-012 mm Hg)
  Log Koa (Koawin est  ): 14.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+003 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4124 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 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    :  3.351E+004
      Log Koc:  4.525 

 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 = 4.242 (BCF = 1.748e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+006  hours   (8.466E+004 days)
    Half-Life from Model Lake : 2.216E+007  hours   (9.235E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00487         0.443        1000       
   Water     2.06            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.27e+003 hr

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