ChemSpider 2D Image | GESTACLONE | C23H27ClO2

GESTACLONE

  • Molecular FormulaC23H27ClO2
  • Average mass370.912 Da
  • Monoisotopic mass370.169952 Da
  • ChemSpider ID9901386
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1a,2a,8a,9b,10a,13a,14b,16a,17a)-17-Acethyl-6-chloro-1,1a,2,8,9,10,11,12,13,14,15,16,16a,17-tetradecahydro-10,13-dimethyl-3H-dicyclopropa[1,2:16,17]cyclopenta[a]phenanthren-3-one
(2aR,3aS,3bS,3cS,5aS,5bS,6aS,7aS,7bS)-5b-Acetyl-9-chlor-3b,5a-dimethyl-2a,3,3a,3b,3c,4,5,5a,5b,6,6a,7,7a,7b-tetradecahydro-2H-cyclopropa[3,4]cyclopenta[1,2-a]cyclopropa[g]phenanthren-2-on [German] [ACD/IUPAC Name]
(2aR,3aS,3bS,3cS,5aS,5bS,6aS,7aS,7bS)-5b-Acetyl-9-chloro-3b,5a-dimethyl-2a,3,3a,3b,3c,4,5,5a,5b,6,6a,7,7a,7b-tetradecahydro-2H-cyclopropa[3,4]cyclopenta[1,2-a]cyclopropa[g]phenanthren-2-one [ACD/IUPAC Name]
(2aR,3aS,3bS,3cS,5aS,5bS,6aS,7aS,7bS)-5b-Acétyl-9-chloro-3b,5a-diméthyl-2a,3,3a,3b,3c,4,5,5a,5b,6,6a,7,7a,7b-tétradécahydro-2H-cyclopropa[3,4]cyclopenta[1,2-a]cyclopropa[g]phénanthrén-2-one [French] [ACD/IUPAC Name]
17b-Acethyl-6-chloro-1b,1a,2b,8b,9a,10,11,12,13,14a,15,16b,16a,17-tetradecahydro-11b,13b-dimethyl-3H-dicyclopropa[1,2:16,17]cyclopenta[a]phenanthren-3-one
19291-69-1 [RN]
2H-Cyclopropa[3,4]cyclopenta[1,2-a]cyclopropa[g]phenanthren-2-one, 5b-acetyl-9-chloro-2a,3,3a,3b,3c,4,5,5a,5b,6,6a,7,7a,7b-tetradecahydro-3b,5a-dimethyl-, (2aR,3aS,3bS,3cS,5aS,5bS,6aS,7aS,7bS)- [ACD/Index Name]
6-Chloro-1a,2a:16a,17-bismethylene-4,6-pregnadiene-3,20-dione
GESTACLONE

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

SH 1040 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 206.8±29.3 °C
Index of Refraction: 1.611
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.97
ACD/KOC (pH 5.5): 3498.41
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.97
ACD/KOC (pH 7.4): 3498.41
Polar Surface Area: 34 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 289.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.7423
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09689 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.495E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0786
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7142
 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):  0.000601 Pa (4.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7613 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.368E+004
      Log Koc:  4.640 

 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 = 2.721 (BCF = 526.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.805E+004  hours   (4086 days)
    Half-Life from Model Lake :  1.07E+006  hours   (4.458E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0134          3.68         1000       
   Water     4.49            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  5.9             3.89e+004    0          
     Persistence Time: 6.54e+003 hr




                    

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