ChemSpider 2D Image | Pregnane-3,11,17,20,21-pentol | C21H36O5

Pregnane-3,11,17,20,21-pentol

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID432361

More details:

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

Pregnan-3,11,17,20,21-pentol [German] [ACD/IUPAC Name]
Pregnane-3,11,17,20,21-pentol [ACD/Index Name] [ACD/IUPAC Name]
Prégnane-3,11,17,20,21-pentol [French] [ACD/IUPAC Name]
20α-Cortol
3α,11β, 17,20α,21-Pentahydroxypregnane
5β-Pregnane-3α, 11β,17,20α,21-pentol
Cortol
Pregnane-3,11,17,20,21-pentol, (3α, 5β,11β,20S)-
α-Cortol

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

AIDS125063 [DBID]
AIDS-125063 [DBID]
NCIOpen2_007931 [DBID]
NCIOpen2_007987 [DBID]
NSC60459 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 255.0±24.7 °C
Index of Refraction: 1.586
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.41
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.41
Polar Surface Area: 101 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 294.1±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-014  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  694.4
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-011  atm-m3/mole
   Group Method:   1.54E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.973E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6552
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6953
   Biowin6 (MITI Non-Linear Model):   0.1954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6580
 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):  8.96E-010 Pa (6.72E-012 mm Hg)
  Log Koa (Koawin est  ): 9.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+003 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6543 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 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    :  1.138E+004
      Log Koc:  4.056 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+007  hours   (8.903E+005 days)
    Half-Life from Model Lake : 2.331E+008  hours   (9.713E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.185           3.11         1000       
   Water     46.9            900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 682 hr

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