ChemSpider 2D Image | 10-(2-Propynyl)estr-4-ene-3,17-dione | C21H26O2

10-(2-Propynyl)estr-4-ene-3,17-dione

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID8080442
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8R,9S,10S,13S,14S)-13-Methyl-10-(2-propin-1-yl)-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3,17(2H,6H)-dion [German] [ACD/IUPAC Name]
(8R,9S,10S,13S,14S)-13-Methyl-10-(2-propyn-1-yl)-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione [ACD/IUPAC Name]
(8R,9S,10S,13S,14S)-13-Méthyl-10-(2-propyn-1-yl)-7,8,9,10,11,12,13,14,15,16-décahydro-1H-cyclopenta[a]phénanthrène-3,17(2H,6H)-dione [French] [ACD/IUPAC Name]
10-(2-Propynyl)estr-4-ene-3,17-dione
77016-85-4 [RN]
Estr-4-ene-3,17-dione, 10-(2-propynyl)-
(8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
(8R,9S,10S,13S,14S)-13-methyl-10-propargyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone
10.1021/jm970325z
10-Propargylestr-4-ene-3,17-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MDL 18962 [DBID]
D03749 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 171.5±25.7 °C
Index of Refraction: 1.563
Molar Refractivity: 88.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.02
ACD/KOC (pH 5.5): 1000.11
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.02
ACD/KOC (pH 7.4): 1000.11
Polar Surface Area: 34 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 273.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 9.49E-006 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):  31.11
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6089 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 :   8.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.768E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2456
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4105
   Biowin6 (MITI Non-Linear Model):   0.1202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5850
 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):  0.00127 Pa (9.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.000697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0789 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.0528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6514 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 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): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9597
      Log Koc:  3.982 

 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 = 1.586 (BCF = 38.52)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+005  hours   (5346 days)
    Half-Life from Model Lake :   1.4E+006  hours   (5.833E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.026           1.99         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.01e+003 hr




                    

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