ChemSpider 2D Image | Hippuristanol | C28H46O5

Hippuristanol

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID8157412

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3R,5S,11S,20R,22R,24S)-24-Methyl-22,25-epoxyfurostan-3,11,20-triol
(3α,5α,11β,22R,24S)-24-Methyl-22,25-epoxyfurostan-3,11,20-triol [German] [ACD/IUPAC Name]
(3α,5α,11β,22R,24S)-24-Methyl-22,25-epoxyfurostan-3,11,20-triol [ACD/IUPAC Name]
(3α,5α,11β,22R,24S)-24-Méthyl-22,25-époxyfurostan-3,11,20-triol [French] [ACD/IUPAC Name]
80442-78-0 [RN]
Furostan-3,11,20-triol, 22,25-epoxy-24-methyl-, (3α,5α,11β,22α,24S)- [ACD/Index Name]
Hippuristanol [Wiki]
Desacetoxyhippurin 1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.57
ACD/KOC (pH 5.5): 3032.86
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.57
ACD/KOC (pH 7.4): 3032.86
Polar Surface Area: 79 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 385.8±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.01365
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7696
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6524  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1665
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  1.42E+003 
   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 =  65.2793 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 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    :  1464
      Log Koc:  3.165 

 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 = 3.770 (BCF = 5890)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.613E+008  hours   (1.922E+007 days)
    Half-Life from Model Lake : 5.032E+009  hours   (2.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0175          3.93         1000       
   Water     1.87            4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 8.77e+003 hr

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