ChemSpider 2D Image | Vaspit | C26H35FO5

Vaspit

  • Molecular FormulaC26H35FO5
  • Average mass446.552 Da
  • Monoisotopic mass446.246857 Da
  • ChemSpider ID13085382

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(6a,11b,16a)-6-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-oic Acid Butyl Ester
(6α,11β,16α)-6-Fluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-oate de butyle [French] [ACD/IUPAC Name]
255-543-8 [EINECS]
41767-29-7 [RN]
6N7OA9MO7O
Butyl (6α,11β,16α)-6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-oate [ACD/IUPAC Name]
Butyl 6a-fluoro-11b-hydroxy-16a-methyl-3,20-dioxopregna-1,4-dien-21-oate
Butyl 6-α-fluoro-11-β-hydroxy-16-α-methyl-3,20-dioxo-1,4-pregnadien-21-oate
Butyl 6α-fluoro-11β-hydroxy-16α-methyl-3,20-dioxopregna-1,4-dien-21-oate
Butyl-(6α,11β,16α)-6-fluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-oat [German] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 569.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 298.0±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 313.09
ACD/KOC (pH 5.5): 2128.17
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.09
ACD/KOC (pH 7.4): 2128.17
Polar Surface Area: 81 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 370.0±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    MP  (exp database):  195.1 deg C
    Subcooled liquid VP: 7.66E-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):  15.35
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41077 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 :   9.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6153
   Biowin2 (Non-Linear Model)     :   0.4524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7822
 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):  1.02E-008 Pa (7.66E-011 mm Hg)
  Log Koa (Koawin est  ): 14.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  294 
       Octanol/air (Koa) model:  55.2 
   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 =  76.8550 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 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    :  2842
      Log Koc:  3.454 

 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 = 1.571 (BCF = 37.24)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+010  hours   (5.32E+008 days)
    Half-Life from Model Lake : 1.393E+011  hours   (5.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00618         2.88         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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