ChemSpider 2D Image | (3alpha,5beta,11beta)-3,18,21-Trihydroxy-11,18-epoxypregnan-20-one | C21H32O5

(3α,5β,11β)-3,18,21-Trihydroxy-11,18-epoxypregnan-20-one

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID108935
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(3α,5β,11β)-3,18,21-Trihydroxy-11,18-epoxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5β,11β)-3,18,21-Trihydroxy-11,18-epoxypregnan-20-one [ACD/IUPAC Name]
(3α,5β,11β)-3,18,21-Trihydroxy-11,18-époxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 11,18-epoxy-3,18,21-trihydroxy-, (3α,5β,11β)- [ACD/Index Name]
13489-75-3 [RN]
3α,5α-Tetrahydroaldosterone
3α,5β-Tetrahydroaldosterone
Tetrahydro Aldosterone
tetrahydroaldosterone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 195.4±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.54
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 98.54
Polar Surface Area: 87 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 280.6±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-013  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  246.2
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   7.92E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.182E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3418
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6728
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7813
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 10.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  0.00664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6659 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 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    :  47.14
      Log Koc:  1.673 

 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 = 0.484 (BCF = 3.046)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.56E+007  hours   (1.483E+006 days)
    Half-Life from Model Lake : 3.883E+008  hours   (1.618E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.16            3.07         1000       
   Water     38.2            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0987          8.1e+003     0          
     Persistence Time: 774 hr




                    

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