ChemSpider 2D Image | (3beta,5xi,13alpha,14beta,20S)-24-Methylenelanost-8-en-3-ol | C31H52O

(3β,5ξ,13α,14β,20S)-24-Methylenelanost-8-en-3-ol

  • Molecular FormulaC31H52O
  • Average mass440.744 Da
  • Monoisotopic mass440.401825 Da
  • ChemSpider ID4955749

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3β,5ξ,13α,14β,20S)-24-Methylenelanost-8-en-3-ol [ACD/IUPAC Name]
(3β,5ξ,13α,14β,20S)-24-Méthylènelanost-8-én-3-ol [French] [ACD/IUPAC Name]
(3β,5ξ,13α,14β,20S)-24-Methylenlanost-8-en-3-ol [German] [ACD/IUPAC Name]
Lanost-8-en-3-ol, 24-methylene-, (3β,5ξ,13α,14β,20S)- [ACD/Index Name]
566-14-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.4±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 225.7±22.1 °C
Index of Refraction: 1.524
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.35
ACD/LogD (pH 5.5): 10.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6581206.00
ACD/LogD (pH 7.4): 10.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6581206.00
Polar Surface Area: 20 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 450.5±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) =  11.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  1.263e-006
       log Kow used: 11.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7761e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.29  (KowWin est)
  Log Kaw used:  -1.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0393
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5366  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7275  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2732
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 12.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       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 = 196.2668 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.261E+006
      Log Koc:  6.967 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000539 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.423  hours
    Half-Life from Model Lake :      224.3  hours   (9.345 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00393         0.929        1000       
   Water     0.743           4.32e+003    1000       
   Soil      39.8            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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