ChemSpider 2D Image | tetrahydrocortisol | C21H34O5

tetrahydrocortisol

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID5655
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3α,5β,11β)-3,11,17,21-Tetrahydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5β,11β)-3,11,17,21-Tetrahydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5β,11β)-3,11,17,21-Tétrahydroxyprégnan-20-one [French] [ACD/IUPAC Name]
200-159-8 [EINECS]
3a,11b,17,21-tetrahydroxy-5b-pregnan-20-one
3α,11β,17α,21-tetrahydroxy-5β-pregnane-20-one
53-02-1 [RN]
Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3α,5β,11β)- [ACD/Index Name]
Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3α,5β,11β)-
tetrahydrocortisol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7P2O6MFN8O [DBID]
Ba 2682 [DBID]
NSC 57431 [DBID]
NSC57431 [DBID]
UNII:7P2O6MFN8O [DBID]
UNII-7P2O6MFN8O [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 297.6±26.6 °C
Index of Refraction: 1.579
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.83
ACD/KOC (pH 5.5): 204.03
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.83
ACD/KOC (pH 7.4): 204.03
Polar Surface Area: 98 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 292.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-014  (Modified Grain method)
    MP  (exp database):  244.5 deg C
    Subcooled liquid VP: 1.44E-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):  112.1
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2309.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -3.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.2248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7085
   Biowin6 (MITI Non-Linear Model):   0.1934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0168
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 5.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2823 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.604 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    :  643.2
      Log Koc:  2.808 

 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 = 0.781 (BCF = 6.037)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      114.2  hours   (4.756 days)
    Half-Life from Model Lake :       1406  hours   (58.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.232           5.21         1000       
   Water     30.2            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.06e+003 hr




                    

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