ChemSpider 2D Image | Tetrahydrodeoxycorticosterone | C21H34O3

Tetrahydrodeoxycorticosterone

  • Molecular FormulaC21H34O3
  • Average mass334.493 Da
  • Monoisotopic mass334.250793 Da
  • ChemSpider ID82600
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(5β)-3,21-Dihydroxypregnan-20-on [German] [ACD/IUPAC Name]
(5β)-3,21-Dihydroxypregnan-20-one [ACD/IUPAC Name]
(5β)-3,21-Dihydroxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 3,21-dihydroxy-, (5β)- [ACD/Index Name]
Tetrahydrodeoxycorticosterone
209-301-3 [EINECS]
567-03-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.5±6.0 kJ/mol
Flash Point: 252.3±16.9 °C
Index of Refraction: 1.540
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.70
ACD/KOC (pH 5.5): 2415.53
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.70
ACD/KOC (pH 7.4): 2415.53
Polar Surface Area: 58 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 299.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  4.083
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-006  atm-m3/mole
   Group Method:   6.58E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5447
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5947
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9353
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 7.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5516 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.8
      Log Koc:  2.398 

 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 = 2.252 (BCF = 178.7)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      613.8  hours   (25.57 days)
    Half-Life from Model Lake :       6849  hours   (285.4 days)

 Removal In Wastewater Treatment:
    Total removal:              23.02  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            6.18         1000       
   Water     15.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  2.45            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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