ChemSpider 2D Image | Pregnane-3,6,20-triol  | C21H36O3

Pregnane-3,6,20-triol

  • Molecular FormulaC21H36O3
  • Average mass336.509 Da
  • Monoisotopic mass336.266449 Da
  • ChemSpider ID491393

More details:






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

Pregnan-3,6,20-triol [German] [ACD/IUPAC Name]
Prégnane-3,6,20-triol [French] [ACD/IUPAC Name]
Pregnane-3,6,20-triol [ACD/Index Name] [ACD/IUPAC Name]
.3β.,6α,20β-Trihydroxy-5α-pregnane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 474.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 210.5±16.4 °C
Index of Refraction: 1.548
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.77
ACD/KOC (pH 5.5): 719.16
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.77
ACD/KOC (pH 7.4): 719.16
Polar Surface Area: 61 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 301.2±3.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  10.2
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1424.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-008  atm-m3/mole
   Group Method:   1.31E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -5.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.1344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5251
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5226
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 9.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  0.000342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5569 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3780
      Log Koc:  3.578 

 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 = 1.883 (BCF = 76.32)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.733E+004  hours   (1139 days)
    Half-Life from Model Lake : 2.983E+005  hours   (1.243E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.151           4.62         1000       
   Water     16.9            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.858           8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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