ChemSpider 2D Image | beclomethasone monopropionate | C25H33ClO6

beclomethasone monopropionate

  • Molecular FormulaC25H33ClO6
  • Average mass464.979 Da
  • Monoisotopic mass464.196564 Da
  • ChemSpider ID56676

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16β)-9-Chlor-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
(11β,16β)-9-chloro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
(11β,16β)-9-Chloro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
226-888-1 [EINECS]
5534-18-9 [RN]
beclomethasone 17-monopropionate
beclomethasone monopropionate
Pregna-1,4-diene-3,20-dione, 9-chloro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-, (11β,16β)- [ACD/Index Name]
Propionate de (11β,16β)-9-chloro-11,21-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5BGA9FD55H [DBID]
UNII:5BGA9FD55H [DBID]
UNII-5BGA9FD55H [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: 608.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±6.0 kJ/mol
    Flash Point: 322.0±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 119.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.56
    ACD/KOC (pH 5.5): 1819.63
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.56
    ACD/KOC (pH 7.4): 1819.62
    Polar Surface Area: 101 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 356.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  1.943
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98825 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 :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1844
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5651  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7496
   Biowin6 (MITI Non-Linear Model):   0.0855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6710
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8178 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 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    :  51.58
      Log Koc:  1.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.815 (BCF = 65.37)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.937E+008  hours   (2.89E+007 days)
    Half-Life from Model Lake : 7.568E+009  hours   (3.153E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0296          3.13         1000       
   Water     7.83            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.45            3.89e+004    0          
     Persistence Time: 4.29e+003 hr

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