ChemSpider 2D Image | (5xi,24E)-26-Hydroxylanosta-7,9(11),24-trien-3-one | C30H46O2

(5ξ,24E)-26-Hydroxylanosta-7,9(11),24-trien-3-one

  • Molecular FormulaC30H46O2
  • Average mass438.685 Da
  • Monoisotopic mass438.349792 Da
  • ChemSpider ID9918579

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(5ξ,24E)-26-Hydroxylanosta-7,9(11),24-trien-3-on [German] [ACD/IUPAC Name]
(5ξ,24E)-26-Hydroxylanosta-7,9(11),24-trien-3-one [ACD/IUPAC Name]
(5ξ,24E)-26-Hydroxylanosta-7,9(11),24-trién-3-one [French] [ACD/IUPAC Name]
Lanosta-7,9(11),24-trien-3-one, 26-hydroxy-, (5ξ,24E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 231.8±22.7 °C
Index of Refraction: 1.546
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 285651.38
ACD/KOC (pH 5.5): 279809.03
ACD/LogD (pH 7.4): 7.48
ACD/BCF (pH 7.4): 285651.38
ACD/KOC (pH 7.4): 279809.03
Polar Surface Area: 37 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 421.4±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  0.0009859
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.548E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0315
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7083  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2666
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 13.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  3.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 380.8772 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.219 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.119E+005
      Log Koc:  5.787 

 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 = 3.555 (BCF = 3585)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9363  hours   (390.1 days)
    Half-Life from Model Lake : 1.023E+005  hours   (4263 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00104         0.233        1000       
   Water     0.761           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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