ChemSpider 2D Image | (2R,3S,5S,11S,20R,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetraol | C28H46O6

(2R,3S,5S,11S,20R,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetraol

  • Molecular FormulaC28H46O6
  • Average mass478.661 Da
  • Monoisotopic mass478.329437 Da
  • ChemSpider ID20131377

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2R,3S,5S,11S,20R,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetraol
(2α,3α,5α,11β,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetrol [German] [ACD/IUPAC Name]
(2α,3α,5α,11β,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetrol [ACD/IUPAC Name]
(2α,3α,5α,11β,22S,24S)-24-Méthyl-22,25-époxyfurostan-2,3,11,20-tétrol [French] [ACD/IUPAC Name]
Furostan-2,3,11,20-tetrol, 22,25-epoxy-24-methyl-, (2α,3α,5α,11β,22β,24S)- [ACD/Index Name]
2-desacetyl-22-epi-hippurin-1
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457151/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.98
ACD/KOC (pH 5.5): 682.97
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.98
ACD/KOC (pH 7.4): 682.97
Polar Surface Area: 99 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 383.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-016  (Modified Grain method)
    Subcooled liquid VP: 1.1E-013 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):  0.8542
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2175.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6185
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8743
 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):  1.47E-011 Pa (1.1E-013 mm Hg)
  Log Koa (Koawin est  ): 14.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+005 
       Octanol/air (Koa) model:  229 
   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 =  74.2788 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 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    :  2420
      Log Koc:  3.384 

 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 = 2.059 (BCF = 114.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+010  hours   (5.353E+008 days)
    Half-Life from Model Lake : 1.402E+011  hours   (5.84E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0296          3.46         1000       
   Water     6.77            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.921           3.89e+004    0          
     Persistence Time: 4.65e+003 hr

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