ChemSpider 2D Image | CLOXOTESTOSTERONE ACETATE | C23H31Cl3O4

CLOXOTESTOSTERONE ACETATE

  • Molecular FormulaC23H31Cl3O4
  • Average mass477.849 Da
  • Monoisotopic mass476.128784 Da
  • ChemSpider ID16739648

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(17β)-17-[1-(Acetyloxy)-2,2,2-trichloroethoxy]androst-4-en-3-one
13867-82-8 [RN]
2,2,2-Trichlor-1-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}ethyl-acetat [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}ethyl acetate [ACD/IUPAC Name]
Acétate de 2,2,2-trichloro-1-{[(17β)-3-oxoandrost-4-én-17-yl]oxy}éthyle [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-[1-(acetyloxy)-2,2,2-trichloroethoxy]-, (17β)- [ACD/Index Name]
CLOXOTESTOSTERONE ACETATE

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

2X9YIP66ZO [DBID]
UNII:2X9YIP66ZO [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 585.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 193.6±29.1 °C
Index of Refraction: 1.555
Molar Refractivity: 118.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26170.00
ACD/KOC (pH 5.5): 50564.92
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26170.00
ACD/KOC (pH 7.4): 50564.92
Polar Surface Area: 53 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 368.3±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.03058
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5323
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5932  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9683
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  7.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8409 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.656E+004
      Log Koc:  4.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.079E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.433  days   
  Kb Half-Life at pH 7:      74.333  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.367 (BCF = 2330)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.204E+006  hours   (3.418E+005 days)
    Half-Life from Model Lake :  8.95E+007  hours   (3.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00169         2.24         1000       
   Water     2.51            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  22.2            3.89e+004    0          
     Persistence Time: 9.69e+003 hr

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