ChemSpider 2D Image | (16E)-16-(Chloromethylene)-17-oxoandrost-5-en-3-yl acetate | C22H29ClO3

(16E)-16-(Chloromethylene)-17-oxoandrost-5-en-3-yl acetate

  • Molecular FormulaC22H29ClO3
  • Average mass376.917 Da
  • Monoisotopic mass376.180511 Da
  • ChemSpider ID9318431

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(16E)-16-(Chlormethylen)-17-oxoandrost-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
(16E)-16-(Chloromethylene)-17-oxoandrost-5-en-3-yl acetate [ACD/IUPAC Name]
Acétate de (16E)-16-(chlorométhylène)-17-oxoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 3-(acetyloxy)-16-(chloromethylene)-, (16E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 158.2±27.7 °C
Index of Refraction: 1.558
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2687.26
ACD/KOC (pH 5.5): 9915.07
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2687.26
ACD/KOC (pH 7.4): 9915.07
Polar Surface Area: 43 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 315.7±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.2097
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -5.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2699
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8865  (months      )
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1351
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0584 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.556412 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.640 Hrs
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.004E+004
      Log Koc:  4.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.183 (BCF = 1524)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5892  hours   (245.5 days)
    Half-Life from Model Lake : 6.443E+004  hours   (2685 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.24  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       0.0251          1.25         1000       
   Water     8.56            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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