ChemSpider 2D Image | 17alpha-(2-Butynyl)-17beta-hydroxyestra-4,9,11-trien-3-one | C22H26O2

17α-(2-Butynyl)-17β-hydroxyestra-4,9,11-trien-3-one

  • Molecular FormulaC22H26O2
  • Average mass322.441 Da
  • Monoisotopic mass322.193268 Da
  • ChemSpider ID19993611

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8S,13S,14S,17R)-17-(2-Butin-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-(2-Butyn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-(2-Butyn-1-yl)-17-hydroxy-13-méthyl-1,2,6,7,8,13,14,15,16,17-décahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
17α-(2-Butynyl)-17β-hydroxyestra-4,9,11-trien-3-one
19,21-Dinorchola-4,9,11-trien-22-yn-3-one, 17-hydroxy-, (17α)-
Estra-4,9,11-trien-3-one, 17-(2-butyn-1-yl)-17-hydroxy-, (17β)- [ACD/Index Name]
23760-23-8 [RN]
R3852-3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 224.7±22.7 °C
Index of Refraction: 1.605
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.61
ACD/KOC (pH 5.5): 1401.16
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.61
ACD/KOC (pH 7.4): 1401.16
Polar Surface Area: 37 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-008 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):  14.91
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0634 mg/L

 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 :   3.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2330
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0399  (months      )
   Biowin4 (Primary Survey Model) :   3.0534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2179
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2192
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 11.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.4808 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.024 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.362999 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.666 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9166
      Log Koc:  3.962 

 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 = 2.270 (BCF = 186)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+006  hours   (1.19E+005 days)
    Half-Life from Model Lake : 3.117E+007  hours   (1.299E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.01            0.386        1000       
   Water     13.2            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  2.81            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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