ChemSpider 2D Image | (16alpha)-21-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione | C21H28O4

(16α)-21-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID10050766

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(16α)-21-Hydroxy-16,17-epoxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(16α)-21-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(16α)-21-Hydroxy-16,17-époxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 16,17-epoxy-21-hydroxy-, (16α)- [ACD/Index Name]
100167-82-6 [RN]

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

ZINC04083918 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±6.0 kJ/mol
    Flash Point: 178.9±23.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.12
    ACD/KOC (pH 5.5): 676.33
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.12
    ACD/KOC (pH 7.4): 676.33
    Polar Surface Area: 67 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 274.0±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  21.97
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1432
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9080  (months      )
   Biowin4 (Primary Survey Model) :   2.9657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9638
 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):  9.25E-007 Pa (6.94E-009 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0279 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45
      Log Koc:  1.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.900E-004  L/mol-sec
  Ka Half-Life at pH 7:    1155.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.999 (BCF = 99.81)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+007  hours   (5.139E+005 days)
    Half-Life from Model Lake : 1.346E+008  hours   (5.606E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0311          2.26         1000       
   Water     11.7            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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