ChemSpider 2D Image | (3beta,5alpha,6alpha,7beta,8alpha,9beta,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-one | C29H50O5

(3β,5α,6α,7β,8α,9β,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-one

  • Molecular FormulaC29H50O5
  • Average mass478.704 Da
  • Monoisotopic mass478.365814 Da
  • ChemSpider ID4586040
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(3β,5α,6α,7β,8α,9β,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-on [German] [ACD/IUPAC Name]
(3β,5α,6α,7β,8α,9β,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-one [ACD/IUPAC Name]
(3β,5α,6α,7β,8α,9β,20S,24S,28R)-3,6,7,28-Tétrahydroxystigmastan-15-one [French] [ACD/IUPAC Name]
Stigmastan-15-one, 3,6,7,28-tetrahydroxy-, (3β,5α,6α,7β,8α,9β,20S,24S,28R)- [ACD/Index Name]
(3β,6α,7β,8ξ,9ξ,14ξ,24ξ)-3,6,7,28-Tetrahydroxystigmastan-15-one [ACD/IUPAC Name]
3,6,7-Trihydroxy-17-[4-(1-hydroxy-ethyl)-1,5-dimethyl-hexyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-15-one
Clathriol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 331.0±28.0 °C
Index of Refraction: 1.541
Molar Refractivity: 134.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.69
ACD/KOC (pH 5.5): 2003.10
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.69
ACD/KOC (pH 7.4): 2003.10
Polar Surface Area: 98 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 427.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-016  (Modified Grain method)
    Subcooled liquid VP: 3.23E-014 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):  1.056
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   5.87E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.621E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3020
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1865
 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):  4.31E-012 Pa (3.23E-014 mm Hg)
  Log Koa (Koawin est  ): 13.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+005 
       Octanol/air (Koa) model:  3.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5086 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.635E+004
      Log Koc:  4.751 

 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 = 1.975 (BCF = 94.47)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+008  hours   (1.007E+007 days)
    Half-Life from Model Lake : 2.637E+009  hours   (1.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.106           2.93         1000       
   Water     17.1            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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