ChemSpider 2D Image | (5xi,13alpha,14beta,20S,23R,24S)-23,24-Dihydroxy-25-methoxylanost-7-en-3-one | C31H52O4

(5ξ,13α,14β,20S,23R,24S)-23,24-Dihydroxy-25-methoxylanost-7-en-3-one

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID164464

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(5ξ,13α,14β,20S,23R,24S)-23,24-Dihydroxy-25-methoxylanost-7-en-3-on [German] [ACD/IUPAC Name]
(5ξ,13α,14β,20S,23R,24S)-23,24-Dihydroxy-25-methoxylanost-7-en-3-one [ACD/IUPAC Name]
(5ξ,13α,14β,20S,23R,24S)-23,24-Dihydroxy-25-méthoxylanost-7-én-3-one [French] [ACD/IUPAC Name]
Lanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (5ξ,13α,14β,20S,23R,24S)- [ACD/Index Name]
(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
115334-04-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 180.1±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 40773.75
ACD/KOC (pH 5.5): 69453.38
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 40773.75
ACD/KOC (pH 7.4): 69453.38
Polar Surface Area: 67 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 456.6±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-014  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.005444
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -8.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3473  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6023  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1204
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2017
 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):  7.17E-010 Pa (5.38E-012 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E+003 
       Octanol/air (Koa) model:  113 
   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 = 162.3609 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  4089
      Log Koc:  3.612 

 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 = 3.980 (BCF = 9560)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+007  hours   (8.44E+005 days)
    Half-Life from Model Lake :  2.21E+008  hours   (9.207E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00545         1.11         1000       
   Water     1.46            4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  51.6            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement