ChemSpider 2D Image | (5alpha)-Stigmastan-3-one | C29H50O

(5α)-Stigmastan-3-one

  • Molecular FormulaC29H50O
  • Average mass414.707 Da
  • Monoisotopic mass414.386169 Da
  • ChemSpider ID4590546

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5α)-Stigmastan-3-on [German] [ACD/IUPAC Name]
(5α)-Stigmastan-3-one [ACD/IUPAC Name]
(5α)-Stigmastan-3-one [French] [ACD/IUPAC Name]
5060-25-3 [RN]
5α-Cholestan-24β-ethyl-3β-one
Stigmastan-3-one, (5α)- [ACD/Index Name]
5A-CHOLESTAN-24β-ETHYL-3β-ONE
5α-Cholestan-24β-ethyl-3β-one

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

Density: 0.9±0.1 g/cm3
Boiling Point: 469.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 229.5±12.1 °C
Index of Refraction: 1.495
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.52
ACD/LogD (pH 5.5): 8.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1393516.50
ACD/LogD (pH 7.4): 8.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1393516.50
Polar Surface Area: 17 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 439.0±3.0 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) =  9.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-006 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):  3.309e-005
       log Kow used: 9.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-003  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.22  (KowWin est)
  Log Kaw used:  -0.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1891
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8360  (months      )
   Biowin4 (Primary Survey Model) :   2.9203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0302
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0042
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8621 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.459E+006
      Log Koc:  6.927 

 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 = 1.767 (BCF = 58.47)
       log Kow used: 9.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.524  hours
    Half-Life from Model Lake :        231  hours   (9.626 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       0.0444          5.05         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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