ChemSpider 2D Image | 4538 | C22H28Cl2O4

4538

  • Molecular FormulaC22H28Cl2O4
  • Average mass427.361 Da
  • Monoisotopic mass426.136475 Da
  • ChemSpider ID228830
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11b,16a)-9,11-Dichloro-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
(11β,16α)-9,11-Dichlor-17,21-dihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-9,11-Dichloro-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-9,11-Dichloro-17,21-dihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
16-a-Methyldichlorosone
4538
4732-48-3 [RN]
K18P43Q80N
Meclorisone
Pregna-1,4-diene-3,20-dione, 9,11-dichloro-17,21-dihydroxy-16-methyl-, (11β,16α)- [ACD/Index Name]
More...

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

NSC 92353 [DBID]
NSC92353 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 588.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 309.4±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 328.61
ACD/KOC (pH 5.5): 2203.14
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.60
ACD/KOC (pH 7.4): 2203.09
Polar Surface Area: 75 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 316.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.64E-011 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):  1.29
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5012  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9367
 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):  3.52E-009 Pa (2.64E-011 mm Hg)
  Log Koa (Koawin est  ): 9.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  852 
       Octanol/air (Koa) model:  0.000277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9166 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.97
      Log Koc:  1.982 

 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 = 2.190 (BCF = 154.8)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9923  hours   (413.5 days)
    Half-Life from Model Lake : 1.084E+005  hours   (4518 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.03            3.51         1000       
   Water     6.47            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  1.41            3.89e+004    0          
     Persistence Time: 4.72e+003 hr




                    

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