ChemSpider 2D Image | 6-Chloro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate | C24H29ClO4

6-Chloro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate

  • Molecular FormulaC24H29ClO4
  • Average mass416.938 Da
  • Monoisotopic mass416.175446 Da
  • ChemSpider ID3840034

More details:

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

6-Chlor-16-methylen-3,20-dioxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
6-Chloro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de 6-chloro-16-méthylène-3,20-dioxoprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-16-methylene- [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: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 172.7±29.1 °C
Index of Refraction: 1.566
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.77
ACD/KOC (pH 5.5): 3612.71
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.77
ACD/KOC (pH 7.4): 3612.71
Polar Surface Area: 60 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 339.8±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.4563
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0805 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 :   6.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0737
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4172
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8873
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7776 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.890395 E-17 cm3/molecule-sec
      Half-Life =     0.606 Days (at 7E11 mol/cm3)
      Half-Life =     14.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9575
      Log Koc:  3.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.655 (BCF = 452.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+006  hours   (7.57E+004 days)
    Half-Life from Model Lake : 1.982E+007  hours   (8.259E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00512         1.88         1000       
   Water     4.34            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  4.69            3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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