ChemSpider 2D Image | BECLOMETHASONE VALERATE | C27H37ClO6

BECLOMETHASONE VALERATE

  • Molecular FormulaC27H37ClO6
  • Average mass493.032 Da
  • Monoisotopic mass492.227875 Da
  • ChemSpider ID94126

  • 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-ylvalerat [German] [ACD/IUPAC Name]
(11β,16β)-9-Chloro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate [ACD/IUPAC Name]
258-050-6 [EINECS]
52619-18-8 [RN]
BECLOMETHASONE VALERATE
Pentanoic acid, (11β,16β)-9-chloro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl ester [ACD/Index Name]
Pregna-1,4-diene-3,20-dione, 9-chloro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11β,16β)-
Valérate de (11β,16β)-9-chloro-11,21-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl pentanoate
9-chloro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-valerate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y75EGH2Q6J [DBID]
UNII:Y75EGH2Q6J [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: 626.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±6.0 kJ/mol
    Flash Point: 333.0±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 128.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 696.58
    ACD/KOC (pH 5.5): 3772.24
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.57
    ACD/KOC (pH 7.4): 3772.22
    Polar Surface Area: 101 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 53.5±5.0 dyne/cm
    Molar Volume: 388.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-016  (Modified Grain method)
    Subcooled liquid VP: 2.15E-013 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):  0.1866
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088363 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 :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2794
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8015  (months      )
   Biowin4 (Primary Survey Model) :   3.1345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7649
   Biowin6 (MITI Non-Linear Model):   0.0895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9368
 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):  2.87E-011 Pa (2.15E-013 mm Hg)
  Log Koa (Koawin est  ): 14.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4463 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 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    :  175.5
      Log Koc:  2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.572 (BCF = 373)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.063E+008  hours   (1.693E+007 days)
    Half-Life from Model Lake : 4.432E+009  hours   (1.847E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0666          3.03         1000       
   Water     12              1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  6.57            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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