ChemSpider 2D Image | (4aS,4bS,6aR,9aS,9bS)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one | C20H26O3

(4aS,4bS,6aR,9aS,9bS)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID169164
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(4aS,4bS,6aR,9aS,9bS)-7-Ethinyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-on [German] [ACD/IUPAC Name]
(4aS,4bS,6aR,9aS,9bS)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one [ACD/IUPAC Name]
(4aS,4bS,6aR,9aS,9bS)-7-Éthynyl-7-hydroxy-4a,6a-diméthyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodécahydrobenzo[h]cyclopenta[c]chromén-2(3H)-one [French] [ACD/IUPAC Name]
Cyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one, 7-ethynyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydro-7-hydroxy-4a,6a-dimethyl-, (4aS,4bS,6aR,9aS,9bS)- [ACD/Index Name]
(1S,2S,10S,11S,15R)-14-Ethynyl-14-hydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
113555-47-8 [RN]
17-Ethinyl-11-oxatestosterone
17-Ethynyl-11-oxatestosterone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 162.7±22.2 °C
Index of Refraction: 1.576
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.31
ACD/KOC (pH 5.5): 575.00
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.31
ACD/KOC (pH 7.4): 575.00
Polar Surface Area: 47 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 264.0±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1168
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  535.66 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 :   6.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -10.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8368  (months      )
   Biowin4 (Primary Survey Model) :   2.9018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2812
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7702
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1187 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 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): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.7
      Log Koc:  2.355 

 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 = 0.605 (BCF = 4.025)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+009  hours   (6.717E+007 days)
    Half-Life from Model Lake : 1.759E+010  hours   (7.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.1e-005        1.85         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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