ChemSpider 2D Image | (3beta,5alpha,9xi,14xi,25R)-Spirostan-3,5-diol | C27H44O4

(3β,5α,9ξ,14ξ,25R)-Spirostan-3,5-diol

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID17460041

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(3β,5α,9ξ,14ξ,25R)-Spirostan-3,5-diol [ACD/IUPAC Name]
(3β,5α,9ξ,14ξ,25R)-Spirostan-3,5-diol [German] [ACD/IUPAC Name]
(3β,5α,9ξ,14ξ,25R)-Spirostan-3,5-diol [French] [ACD/IUPAC Name]
Spirostan-3,5-diol, (3β,5α,9ξ,14ξ,25R)- [ACD/Index Name]
(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16',18'-diol
(2aR,2'R,4S,5'R,6aR,8aS,8bR,9S,11aS,12bS)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2a,4-diol

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±6.0 kJ/mol
    Flash Point: 283.6±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 121.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1350.97
    ACD/KOC (pH 5.5): 6060.58
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1350.97
    ACD/KOC (pH 7.4): 6060.58
    Polar Surface Area: 59 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 371.4±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 9.5E-011 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):  0.01402
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1777
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2054
 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):  1.27E-008 Pa (9.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  109 
   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 =  72.4035 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 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    :  675.2
      Log Koc:  2.829 

 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 = 3.930 (BCF = 8521)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+007  hours   (9.029E+005 days)
    Half-Life from Model Lake : 2.364E+008  hours   (9.85E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0148          3.54         1000       
   Water     1.51            4.32e+003    1000       
   Soil      49.7            8.64e+003    1000       
   Sediment  48.8            3.89e+004    0          
     Persistence Time: 9.41e+003 hr

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