ChemSpider 2D Image | 22-epi-hippuristan-11-one | C28H44O5

22-epi-hippuristan-11-one

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID9628820

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3α,5α,22S,24S)-3,20-Dihydroxy-24-methyl-22,25-epoxyfurostan-11-on [German] [ACD/IUPAC Name]
(3α,5α,22S,24S)-3,20-Dihydroxy-24-methyl-22,25-epoxyfurostan-11-one [ACD/IUPAC Name]
(3α,5α,22S,24S)-3,20-Dihydroxy-24-méthyl-22,25-époxyfurostan-11-one [French] [ACD/IUPAC Name]
22-epi-hippuristan-11-one
Furostan-11-one, 22,25-epoxy-3,20-dihydroxy-24-methyl-, (3α,5α,22β,24S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.64
ACD/KOC (pH 5.5): 2279.58
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.64
ACD/KOC (pH 7.4): 2279.58
Polar Surface Area: 76 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 384.7±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-014  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  0.009621
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9206
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2407  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5037  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7306
 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):  1.06E-009 Pa (7.97E-012 mm Hg)
  Log Koa (Koawin est  ): 17.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+003 
       Octanol/air (Koa) model:  2.11E+005 
   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 =  60.7429 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 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    :  82.75
      Log Koc:  1.918 

 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 = 3.919 (BCF = 8293)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.409E+010  hours   (1.837E+009 days)
    Half-Life from Model Lake :  4.81E+011  hours   (2.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00386         4.23         1000       
   Water     1.27            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  40.4            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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