ChemSpider 2D Image | 3,12-Dihydroxyspirostan-11-one | C27H42O5

3,12-Dihydroxyspirostan-11-one

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID230922

More details:

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

3,12-Dihydroxyspirostan-11-on [German] [ACD/IUPAC Name]
3,12-Dihydroxyspirostan-11-one [ACD/IUPAC Name]
3,12-Dihydroxyspirostan-11-one [French] [ACD/IUPAC Name]
Spirostan-11-one, 3,12-dihydroxy- [ACD/Index Name]
86023-87-2 [RN]
87395-48-0 [RN]

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

NSC96935 [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: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 190.6±23.6 °C
Index of Refraction: 1.571
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.16
ACD/KOC (pH 5.5): 788.16
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.16
ACD/KOC (pH 7.4): 788.16
Polar Surface Area: 76 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 369.0±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-014  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  0.02848
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3873
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8559  (months      )
   Biowin4 (Primary Survey Model) :   2.9602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3328
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8114
 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):  6.28E-010 Pa (4.71E-012 mm Hg)
  Log Koa (Koawin est  ): 13.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+003 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9740 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.605 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    :  70.08
      Log Koc:  1.846 

 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 = 3.574 (BCF = 3747)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+007  hours   (5.635E+005 days)
    Half-Life from Model Lake : 1.475E+008  hours   (6.147E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0413          3.21         1000       
   Water     4.93            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  46.4            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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