ChemSpider 2D Image | 11-Dehydro C | C21H32O5

11-Dehydro C

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID91946

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3a,5a)-3,17,21-Trihydroxypregnane-11,20-dione
(3α,5α)-3,17,21-Trihydroxypregnan-11,20-dion [German] [ACD/IUPAC Name]
(3α,5α)-3,17,21-Trihydroxypregnane-11,20-dione [ACD/IUPAC Name]
(3α,5α)-3,17,21-Trihydroxyprégnane-11,20-dione [French] [ACD/IUPAC Name]
11-Dehydro C
208-936-3 [EINECS]
3a,17,21-Trihydroxy-5a-pregnane-11,20-dione
3α,17,21-Trihydroxy-5α-pregnane-11,20-dione
3α,17α,21-trihydroxy-5α-pregnane-11,20-dione
547-77-3 [RN]
More...

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

76SK258VML [DBID]
UNII:76SK258VML [DBID]
UNII-76SK258VML [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: 544.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±6.0 kJ/mol
    Flash Point: 297.1±26.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.62
    ACD/KOC (pH 5.5): 175.96
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.62
    ACD/KOC (pH 7.4): 175.96
    Polar Surface Area: 95 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 291.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-013  (Modified Grain method)
    MP  (exp database):  213 deg C
    Subcooled liquid VP: 1.9E-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):  78.9
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2213.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3534
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0323  (months      )
   Biowin4 (Primary Survey Model) :   3.0760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.1960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5809
 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):  2.53E-009 Pa (1.9E-011 mm Hg)
  Log Koa (Koawin est  ): 7.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  7.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7460 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 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    :  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 = 0.929 (BCF = 8.5)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+004  hours   (447.9 days)
    Half-Life from Model Lake : 1.174E+005  hours   (4893 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           5.74         1000       
   Water     25.9            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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