ChemSpider 2D Image | 6-Fluoro-1H-benzimidazole-2-propanoic acid | C10H9FN2O2

6-Fluoro-1H-benzimidazole-2-propanoic acid

  • Molecular FormulaC10H9FN2O2
  • Average mass208.189 Da
  • Monoisotopic mass208.064804 Da
  • ChemSpider ID2409453

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

1H-benzimidazole-2-propanoic acid, 5-fluoro-
1H-Benzimidazole-2-propanoic acid, 6-fluoro- [ACD/Index Name]
3-(5-Fluoro-1H-1,3-Benzodiazol-2-Yl)Propanoic Acid
3-(5-fluoro-1H-benzimidazol-2-yl)propanoic acid
3-(5-fluoro-1H-benzo[d]imidazol-2-yl)propanoic acid
3-(6-Fluor-1H-benzimidazol-2-yl)propansäure [German] [ACD/IUPAC Name]
3-(6-Fluoro-1H-benzimidazol-2-yl)propanoic acid [ACD/IUPAC Name]
6-Fluoro-1H-benzimidazole-2-propanoic acid
82138-57-6 [RN]
Acide 3-(6-fluoro-1H-benzimidazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05864570 [DBID]
BAS 08768221 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 501.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 256.8±24.6 °C
    Index of Refraction: 1.652
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.32
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 143.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  3299
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5045.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0342
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3097
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2593 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.04
      Log Koc:  1.708 

 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+008  hours   (7.553E+006 days)
    Half-Life from Model Lake : 1.978E+009  hours   (8.24E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       9.95e-005       5.94         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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