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ChemSpider 2D Image | Beclometasone | C22H29ClO5

Beclometasone

  • Molecular FormulaC22H29ClO5
  • Average mass408.916 Da
  • Monoisotopic mass408.170349 Da
  • ChemSpider ID19276
  • defined stereocentres - 8 of 8 defined stereocentres


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(11b,16b)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
(11β,16β)-9-Chlor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16β)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16β)-9-Chloro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
224-585-9 [EINECS]
2307
9a-Chloro-16b-methyl-1,4-pregnadiene-11b,17a,21-triol-3,20-dione
9a-Chloro-16b-methylprednisolone
9α-Chloro-11β,17α,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione
9α-Chloro-16β-methyl-1,4-pregnadiene-11β,17α,21-triol-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMJ 5800 [DBID]
C06842 [DBID]
MLS000028668 [DBID]
PubChem Substance ID 329831176 [DBID]
SMR000058899 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A 17<stereo>alpha</stereo>-hydroxy steroid that is prednisolone in which the hydrogens at the 9<stereo>alpha</stereo> and 16<stereo>beta</stereo> positions are substituted by a chlorine and a methyl g roup, respectively. ChEBI CHEBI:3001

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.10
ACD/KOC (pH 5.5): 398.05
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.10
ACD/KOC (pH 7.4): 398.04
Polar Surface Area: 95 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 302.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  49.39
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.324 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 :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0369
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5228
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7893
 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):  3.51E-010 Pa (2.63E-012 mm Hg)
  Log Koa (Koawin est  ): 8.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+003 
       Octanol/air (Koa) model:  5.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5010 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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 = 0.866 (BCF = 7.348)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.323E+004  hours   (3884 days)
    Half-Life from Model Lake : 1.017E+006  hours   (4.238E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0708          3.14         1000       
   Water     27.2            4.32e+003    1000       
   Soil      72.7            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.86e+003 hr




                    

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