ChemSpider 2D Image | (3alpha,5alpha,6alpha,11beta)-3,6,11,17,21-Pentahydroxypregnan-20-one | C21H34O6

(3α,5α,6α,11β)-3,6,11,17,21-Pentahydroxypregnan-20-one

  • Molecular FormulaC21H34O6
  • Average mass382.491 Da
  • Monoisotopic mass382.235535 Da
  • ChemSpider ID168539

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5α,6α,11β)-3,6,11,17,21-Pentahydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5α,6α,11β)-3,6,11,17,21-Pentahydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5α,6α,11β)-3,6,11,17,21-Pentahydroxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 3,6,11,17,21-pentahydroxy-, (3α,5α,6α,11β)- [ACD/Index Name]
67010-78-0 [RN]
6AHATHCL
6A-HYDROXY(ALLO)TETRAHYDROCORTISOL
6α-Hydroxy(allo)tetrahydrocortisol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 322.2±26.6 °C
Index of Refraction: 1.599
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.69
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.69
Polar Surface Area: 118 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 289.3±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-015  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  1842
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61040 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -4.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8148
   Biowin6 (MITI Non-Linear Model):   0.2224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7245
 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):  1.2E-010 Pa (8.98E-013 mm Hg)
  Log Koa (Koawin est  ): 5.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+004 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2818 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.202 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    :  1063
      Log Koc:  3.027 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3139  hours   (130.8 days)
    Half-Life from Model Lake : 3.441E+004  hours   (1434 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           4.4          1000       
   Water     51.7            900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 619 hr

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