ChemSpider 2D Image | RU28362 | C23H28O3

RU28362

  • Molecular FormulaC23H28O3
  • Average mass352.467 Da
  • Monoisotopic mass352.203857 Da
  • ChemSpider ID110341
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(8S,9S,10R,11S,13S,14S,17S)-11,17-Dihydroxy-6,10,13-trimethyl-17-(1-propin-1-yl)-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17S)-11,17-Dihydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17S)-11,17-Dihydroxy-6,10,13-triméthyl-17-(1-propyn-1-yl)-8,9,10,11,12,13,14,15,16,17-décahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17S)-11,17-Dihydroxy-6,10,13-trimethyl-17-(prop-1-yn-1-yl)-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
74915-64-3 [RN]
ANDROSTA-1,4,6-TRIEN-3-ONE, 11,17-DIHYDROXY-6-METHYL-17-(1-PROPYNYL)-, (11β,17β)-
RU28362 [Wiki]
(11β,17β)-11,17-Dihydroxy-6-methyl-17-(1-propynyl)-androsta-1,4,6-trien-3-one
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-6,10,13-trimethyl-17-prop-1-ynyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
11,17-dihydroxy-6-methyl-17-(1-propynyl)androsta-1,4,6-triene-3-one
More...

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

R2778_SIGMA [DBID]
RU 28362 [DBID]
RU 362 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 290.4±26.6 °C
Index of Refraction: 1.614
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.98
ACD/KOC (pH 5.5): 822.62
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.98
ACD/KOC (pH 7.4): 822.61
Polar Surface Area: 58 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 289.3±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):  471.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.71E-010 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):  17.24
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.953 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 :   9.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1935
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   2.9861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2806
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2404
 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):  6.28E-008 Pa (4.71E-010 mm Hg)
  Log Koa (Koawin est  ): 12.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.8 
       Octanol/air (Koa) model:  0.565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4060 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.400497 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.971 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  635.4
      Log Koc:  2.803 

 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 = 1.591 (BCF = 38.96)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+008  hours   (4.617E+006 days)
    Half-Life from Model Lake : 1.209E+009  hours   (5.037E+007 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       0.0146          0.54         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.364           1.3e+004     0          
     Persistence Time: 1.61e+003 hr




                    

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