ChemSpider 2D Image | Diflucortolone valerate (JAN) | C27H36F2O5

Diflucortolone valerate (JAN)

  • Molecular FormulaC27H36F2O5
  • Average mass478.569 Da
  • Monoisotopic mass478.253082 Da
  • ChemSpider ID82773
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

Diflucortolone valerate
(6α,11β,16α)-6,9-Difluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-ylvalerat [German] [ACD/IUPAC Name]
(6α,11β,16α)-6,9-Difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl valerate [ACD/IUPAC Name]
59198-70-8 [RN]
Diflucortolone valerate (JAN) [JAN]
Pentanoic acid, (6α,11β,16α)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
Valérate de (6α,11β,16α)-6,9-difluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
(6α,11β,16α)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl pentanoate

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

BRN 2030579 [DBID]
D01764 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 303.7±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.96
ACD/KOC (pH 5.5): 3181.02
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.96
ACD/KOC (pH 7.4): 3181.01
Polar Surface Area: 81 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 390.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-013  (Modified Grain method)
    MP  (exp database):  195 deg C
    Subcooled liquid VP: 4.8E-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):  2.598
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54571 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 :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4229
   Biowin2 (Non-Linear Model)     :   0.0562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0588  (months      )
   Biowin4 (Primary Survey Model) :   3.2800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5217
 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):  6.4E-009 Pa (4.8E-011 mm Hg)
  Log Koa (Koawin est  ): 14.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  469 
       Octanol/air (Koa) model:  108 
   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 =  62.9882 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 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    :  5646
      Log Koc:  3.752 

 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 = 2.084 (BCF = 121.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.545E+009  hours   (2.31E+008 days)
    Half-Life from Model Lake : 6.049E+010  hours   (2.52E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0122          3.41         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.6e+003 hr


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