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ChemSpider 2D Image | 6-Chloropregna-1,4,6-triene-3,20-dione | C21H25ClO2

6-Chloropregna-1,4,6-triene-3,20-dione

  • Molecular FormulaC21H25ClO2
  • Average mass344.875 Da
  • Monoisotopic mass344.154297 Da
  • ChemSpider ID16736068
  • defined stereocentres - 6 of 6 defined stereocentres


More details:





Date of deprecation: 17:15, Jan 30, 2017
Reason for deprecation: Deprecate record: Incorrect stereochemistry. Not supported by structure-based datasources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

6-Chloropregna-1,4,6-triene-3,20-dione [ACD/IUPAC Name]
6-Chloroprégna-1,4,6-triène-3,20-dione [French] [ACD/IUPAC Name]
6-Chlorpregna-1,4,6-trien-3,20-dion [German] [ACD/IUPAC Name]
Pregna-1,4,6-triene-3,20-dione, 6-chloro- [ACD/Index Name]

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 201.0±29.3 °C
Index of Refraction: 1.580
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.72
ACD/KOC (pH 5.5): 3113.35
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.72
ACD/KOC (pH 7.4): 3113.35
Polar Surface Area: 34 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 286.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-008  (Modified Grain method)
    MP  (exp database):  208 dec deg C
    Subcooled liquid VP: 8.55E-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):  4.35
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5513 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 :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1178
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7946  (months      )
   Biowin4 (Primary Survey Model) :   2.8982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4859
 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):  0.00114 Pa (8.55E-006 mm Hg)
  Log Koa (Koawin est  ): 9.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0868 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6888 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
      Half-Life =     1.235 Days (at 7E11 mol/cm3)
      Half-Life =     29.641 Hrs
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.321E+004
      Log Koc:  4.121 

 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 = 2.171 (BCF = 148.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.926E+004  hours   (2886 days)
    Half-Life from Model Lake : 7.557E+005  hours   (3.149E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0536          4.56         1000       
   Water     11              1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  1.7             1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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