ChemSpider 2D Image | (3beta,5alpha)-17-Hydroxystigmastan-3-yl acetate | C31H54O3

(3β,5α)-17-Hydroxystigmastan-3-yl acetate

  • Molecular FormulaC31H54O3
  • Average mass474.759 Da
  • Monoisotopic mass474.407288 Da
  • ChemSpider ID9071314

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α)-17-Hydroxystigmastan-3-yl acetate [ACD/IUPAC Name]
(3β,5α)-17-Hydroxystigmastan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,5α)-17-hydroxystigmastan-3-yle [French] [ACD/IUPAC Name]
Stigmastane-3,17-diol, 3-acetate, (3β,5α)- [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: 533.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 191.7±15.4 °C
Index of Refraction: 1.515
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 10.00
ACD/LogD (pH 5.5): 8.97
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1799106.50
ACD/LogD (pH 7.4): 8.97
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1799106.50
Polar Surface Area: 47 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 466.6±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) =  9.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-012  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  4.354e-005
       log Kow used: 9.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-007  atm-m3/mole
   Group Method:   3.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.24  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1439
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6538  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8542
 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):  8.24E-008 Pa (6.18E-010 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.4 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6510 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.907E+006
      Log Koc:  6.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.747 (BCF = 55.88)
       log Kow used: 9.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.866E+004  hours   (1611 days)
    Half-Life from Model Lake : 4.219E+005  hours   (1.758E+004 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       0.0164          4.97         1000       
   Water     0.715           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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