ChemSpider 2D Image | ZK-112993 | C29H32O3

ZK-112993

  • Molecular FormulaC29H32O3
  • Average mass428.563 Da
  • Monoisotopic mass428.235138 Da
  • ChemSpider ID108724
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8S,11R,13S,14S,17S)-11-(4-Acetylphenyl)-17-hydroxy-13-methyl-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(4-Acetylphenyl)-17-hydroxy-13-methyl-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(4-Acetylphenyl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(4-Acétylphényl)-17-hydroxy-13-méthyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(4-Acetylphenyl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(4-Acétylphényl)-17-hydroxy-13-méthyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 11-(4-acetylphenyl)-17-hydroxy-17-(1-propyn-1-yl)-, (11β,17β)- [ACD/Index Name]
ZK-112993
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
(8S,11R,13S,14S,17S)-11-(4-ethanoylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZK 112993 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 354.8±28.0 °C
Index of Refraction: 1.621
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2403.06
ACD/KOC (pH 5.5): 9152.66
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2403.05
ACD/KOC (pH 7.4): 9152.62
Polar Surface Area: 54 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 352.6±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-014  (Modified Grain method)
    Subcooled liquid VP: 5.73E-012 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):  0.4339
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1859 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 :   5.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2440
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1527
 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):  7.64E-010 Pa (5.73E-012 mm Hg)
  Log Koa (Koawin est  ): 16.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+003 
       Octanol/air (Koa) model:  8.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0714 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.998 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.903687 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 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    :  5.35E+004
      Log Koc:  4.728 

 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 = 2.229 (BCF = 169.6)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+010  hours   (8.876E+008 days)
    Half-Life from Model Lake : 2.324E+011  hours   (9.683E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000164        0.0186       1000       
   Water     4.74            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  18.4            3.89e+004    0          
     Persistence Time: 5.41e+003 hr




                    

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