ChemSpider 2D Image | (14beta,17alpha)-17-Hydroxypregn-4-en-20-yn-3-one | C21H28O2

(14β,17α)-17-Hydroxypregn-4-en-20-yn-3-one

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID10059911

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(14β,17α)-17-Hydroxypregn-4-en-20-in-3-on [German] [ACD/IUPAC Name]
(14β,17α)-17-Hydroxypregn-4-en-20-yn-3-one [ACD/IUPAC Name]
(14β,17α)-17-Hydroxyprégn-4-én-20-yn-3-one [French] [ACD/IUPAC Name]
Pregn-4-en-20-yn-3-one, 17-hydroxy-, (14β,17α)- [ACD/Index Name]

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

ZINC04245645 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 190.2±21.3 °C
Index of Refraction: 1.572
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.00
ACD/KOC (pH 5.5): 1488.49
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.00
ACD/KOC (pH 7.4): 1488.49
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 274.1±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) =  3.44
    Log Kow (Exper. database match) =  3.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    MP  (exp database):  272 deg C
    Subcooled liquid VP: 1.25E-007 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):  74.16
       log Kow used: 3.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.687 mg/L (27 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.205 mg/L
    Wat Sol (Exper. database match) =  0.69
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (exp database)
  Log Kaw used:  -7.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0538
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8498  (months      )
   Biowin4 (Primary Survey Model) :   2.9144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3053
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6329
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 10.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6434 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4166
      Log Koc:  3.620 

 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 = 1.695 (BCF = 49.51)
       log Kow used: 3.11 (expkow database)

 Volatilization from Water:
    Henry LC:  7.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+006  hours   (5.6E+004 days)
    Half-Life from Model Lake : 1.466E+007  hours   (6.109E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.051           2.13         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.475           1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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