ChemSpider 2D Image | 5ALPHA-DIHYDROALDOSTERONE | C21H30O5

5α-DIHYDROALDOSTERONE

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID20087956

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5α,11β)-11,21-Dihydroxy-3,20-dioxopregnan-18-al [ACD/IUPAC Name]
(5α,11β)-11,21-Dihydroxy-3,20-dioxopregnan-18-al [German] [ACD/IUPAC Name]
(5α,11β)-11,21-Dihydroxy-3,20-dioxoprégnan-18-al [French] [ACD/IUPAC Name]
5α-DIHYDROALDOSTERONE
Pregnan-18-al, 11,21-dihydroxy-3,20-dioxo-, (5α,11β)- [ACD/Index Name]
19360-15-7 [RN]
3β,5β-TETRAHYDROALDOSTERONE
6251-71-4 [RN]
70952-53-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 297.8±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.48
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.48
Polar Surface Area: 92 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 283.0±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  2916
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -10.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8229
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0205
   Biowin6 (MITI Non-Linear Model):   0.6990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0051
 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):  7.17E-009 Pa (5.38E-011 mm Hg)
  Log Koa (Koawin est  ): 11.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  418 
       Octanol/air (Koa) model:  0.0252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6730 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 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    :  10
      Log Koc:  1.000 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.402E+009  hours   (1.001E+008 days)
    Half-Life from Model Lake : 2.621E+010  hours   (1.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0847          3.14         1000       
   Water     47.7            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 807 hr

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