ChemSpider 2D Image | Cycloastragenol | C30H50O5

Cycloastragenol

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID10252332

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol
(3β,6α,16β,20R,24S)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol [ACD/IUPAC Name]
(3β,6α,9β,16β,20R,24S)-20,24-Epoxy-9,19-cyclolanostan-3,6,16,25-tetrol [German] [ACD/IUPAC Name]
(3β,6α,9β,16β,20R,24S)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol [ACD/IUPAC Name]
(3β,6α,9β,16β,20R,24S)-20,24-Époxy-9,19-cyclolanostane-3,6,16,25-tétrol [French] [ACD/IUPAC Name]
78574-94-4 [RN]
9,19-Cyclolanostane-3,6,16,25-tetrol, 20,24-epoxy-, (3β,6α,9β,16β,20R,24S)- [ACD/Index Name]
Astramembrangenin
Cycloastragenol [Wiki]
Cyclogalegigenin
More...

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

78574-94-4,84605-18-5 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 327.1±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 549.34
ACD/KOC (pH 5.5): 3182.57
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 549.34
ACD/KOC (pH 7.4): 3182.57
Polar Surface Area: 90 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 408.8±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-016  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.04156
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   1.09E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4443  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4780
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7235
 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):  1.93E-011 Pa (1.45E-013 mm Hg)
  Log Koa (Koawin est  ): 14.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+005 
       Octanol/air (Koa) model:  162 
   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 =  76.9161 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 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    :  6.614E+004
      Log Koc:  4.820 

 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 = 3.173 (BCF = 1490)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+008  hours   (1.358E+007 days)
    Half-Life from Model Lake : 3.555E+009  hours   (1.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0219          3.34         1000       
   Water     4.07            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  21.1            3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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