ChemSpider 2D Image | {[(8xi,9xi,11beta,14xi,16beta)-9-Fluoro-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl]sulfanyl}acetic acid | C24H31FO7S

{[(8ξ,9ξ,11β,14ξ,16β)-9-Fluoro-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl]sulfanyl}acetic acid

  • Molecular FormulaC24H31FO7S
  • Average mass482.562 Da
  • Monoisotopic mass482.177460 Da
  • ChemSpider ID114631
  • defined stereocentres - 5 of 8 defined stereocentres


More details:






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

{[(8ξ,9ξ,11β,14ξ,16β)-9-Fluor-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[(8ξ,9ξ,11β,14ξ,16β)-9-Fluoro-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[(8ξ,9ξ,11β,14ξ,16β)-9-fluoro-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl]thio]- [ACD/Index Name]
Acide {[(8ξ,9ξ,11β,14ξ,16β)-9-fluoro-11,17,21-trihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-4-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
(((11β,16β)-9-Fluoro-11,17,21-trihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-4-yl)thio)acetic acid
121383-83-3 [RN]
4-(Carboxymethylthio)βmethasone
4-Cmtbm

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

Density: 1.4±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.3±6.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 336.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-019  (Modified Grain method)
    Subcooled liquid VP: 5.45E-016 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):  140.2
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.244E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1859
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9239  (months      )
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5444
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4884
 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):  7.27E-014 Pa (5.45E-016 mm Hg)
  Log Koa (Koawin est  ): 13.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+007 
       Octanol/air (Koa) model:  8.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2699 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 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    :  29.19
      Log Koc:  1.465 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.769E+010  hours   (2.821E+009 days)
    Half-Life from Model Lake : 7.385E+011  hours   (3.077E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.12            2.63         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 916 hr




                    

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