ChemSpider 2D Image | Resocortol | C22H32O4

Resocortol

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID16736760

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11b,17a)-11,17-Dihydroxy-17-(1-oxopropyl)androst-4-en-3-one
(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-17-propionyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-17-propionyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-diméthyl-17-propionyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
76675-97-3 [RN]
Resocortol
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(1-oxopropyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-propionyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-propionyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7351V823E2 [DBID]
7419 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±6.0 kJ/mol
    Flash Point: 290.7±26.6 °C
    Index of Refraction: 1.571
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.42
    ACD/KOC (pH 5.5): 709.01
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.42
    ACD/KOC (pH 7.4): 709.01
    Polar Surface Area: 75 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 300.2±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-010 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):  44.03
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.981E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -7.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1965
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8812  (months      )
   Biowin4 (Primary Survey Model) :   2.9523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4838
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7862
 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):  6E-008 Pa (4.5E-010 mm Hg)
  Log Koa (Koawin est  ): 10.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9474 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  36.36
      Log Koc:  1.561 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+006  hours   (9.434E+004 days)
    Half-Life from Model Lake :  2.47E+007  hours   (1.029E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0635          2.08         1000       
   Water     20.6            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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