ChemSpider 2D Image | (3beta,5xi,15alpha)-24-Methylenelanosta-7,9(11)-diene-3,15-diol | C31H50O2

(3β,5ξ,15α)-24-Methylenelanosta-7,9(11)-diene-3,15-diol

  • Molecular FormulaC31H50O2
  • Average mass454.728 Da
  • Monoisotopic mass454.381073 Da
  • ChemSpider ID135702

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,5ξ,15α)-24-Methylenelanosta-7,9(11)-diene-3,15-diol [ACD/IUPAC Name]
(3β,5ξ,15α)-24-Méthylènelanosta-7,9(11)-diène-3,15-diol [French] [ACD/IUPAC Name]
(3β,5ξ,15α)-24-Methylenlanosta-7,9(11)-dien-3,15-diol [German] [ACD/IUPAC Name]
Lanosta-7,9(11)-diene-3,15-diol, 24-methylene-, (3β,5ξ,15α)- [ACD/Index Name]
151368-42-2 [RN]
24-Methylenelanosta-7,9(11)-diene-3β,15α-diol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 222.9±24.7 °C
Index of Refraction: 1.543
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 7.89
ACD/BCF (pH 5.5): 582268.63
ACD/KOC (pH 5.5): 465850.19
ACD/LogD (pH 7.4): 7.89
ACD/BCF (pH 7.4): 582268.63
ACD/KOC (pH 7.4): 465850.19
Polar Surface Area: 40 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 441.7±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) =  9.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-011 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):  1.729e-005
       log Kow used: 9.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.26  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1128
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1260
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8880
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 12.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  0.774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.2508 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.050 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.422501 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.587 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    :  4.689E+005
      Log Koc:  5.671 

 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 = 1.718 (BCF = 52.25)
       log Kow used: 9.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.72  hours   (3.78 days)
    Half-Life from Model Lake :       1169  hours   (48.69 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00166         0.378        1000       
   Water     0.749           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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