ChemSpider 2D Image | MFCD00271767 | C27H37FO6

MFCD00271767

  • Molecular FormulaC27H37FO6
  • Average mass476.578 Da
  • Monoisotopic mass476.257416 Da
  • ChemSpider ID83881
  • defined stereocentres - 8 of 8 defined stereocentres


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

(11β,16β)-9-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-ylvalerat [German] [ACD/IUPAC Name]
(11β,16β)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl valerate [ACD/IUPAC Name]
2240-28-0 [RN]
Betamethasone 21-valerate
Betamethasone Related Compound A (USP)
MFCD00271767
Pentanoic acid, (11β,16β)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-((1-oxopentyl)oxy)-, (11β,16β)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17-dihydroxy-16β-methyl-21-((1-oxopentyl)oxy)-
Valérate de (11β,16β)-9-fluoro-11,17-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BW52JZ3627 [DBID]
UNII:BW52JZ3627 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±6.0 kJ/mol
    Flash Point: 321.2±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 123.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 491.47
    ACD/KOC (pH 5.5): 2938.84
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 491.46
    ACD/KOC (pH 7.4): 2938.76
    Polar Surface Area: 101 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 382.4±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) =  3.94
        Log Kow (Exper. database match) =  3.87
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  549.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.25E-015  (Modified Grain method)
        Subcooled liquid VP: 1.55E-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):  0.5007
           log Kow used: 3.87 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.11501 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 :   1.81E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.033E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (exp database)
      Log Kaw used:  -9.131  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.001
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2399
       Biowin2 (Non-Linear Model)     :   0.0108
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8510  (months      )
       Biowin4 (Primary Survey Model) :   3.1294  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6690
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0549
     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):  2.07E-010 Pa (1.55E-012 mm Hg)
      Log Koa (Koawin est  ): 13.001
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.45E+004 
           Octanol/air (Koa) model:  2.46 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.1153 E-12 cm3/molecule-sec
          Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.805 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    :  162.9
          Log Koc:  2.212 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
      Kb Half-Life at pH 8:       7.744  days   
      Kb Half-Life at pH 7:      77.443  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.280 (BCF = 190.5)
           log Kow used: 3.87 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.062E+007  hours   (2.942E+006 days)
        Half-Life from Model Lake : 7.704E+008  hours   (3.21E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.23  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       0.0704          3.08         1000       
       Water     12.8            1.44e+003    1000       
       Soil      84.3            2.88e+003    1000       
       Sediment  2.79            1.3e+004     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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