ChemSpider 2D Image | 2-Fluoro-3-{[(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propanoic acid | C27H44FNO6

2-Fluoro-3-{[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propanoic acid

  • Molecular FormulaC27H44FNO6
  • Average mass497.640 Da
  • Monoisotopic mass497.315277 Da
  • ChemSpider ID163728

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

2-Fluor-3-{[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propansäure [German] [ACD/IUPAC Name]
2-Fluoro-3-{[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propanoic acid [ACD/IUPAC Name]
Acide 2-fluoro-3-{[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-fluoro-3-[[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
110501-27-4 [RN]
Cholyl-fbal
Fbal cholate
Propanoic acid, 2-fluoro-3-(((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.0±6.0 kJ/mol
Flash Point: 380.7±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 406.1±3.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-020  (Modified Grain method)
    Subcooled liquid VP: 3.52E-017 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):  7.344
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7982.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -16.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9018
   Biowin2 (Non-Linear Model)     :   0.3065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8321
 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):  4.69E-015 Pa (3.52E-017 mm Hg)
  Log Koa (Koawin est  ): 19.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+008 
       Octanol/air (Koa) model:  2.96E+006 
   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 =  65.8342 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4100
      Log Koc:  3.613 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+015  hours   (1.199E+014 days)
    Half-Life from Model Lake : 3.138E+016  hours   (1.308E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0884          3.9          1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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