ChemSpider 2D Image | 1H-benzimidazole-2-butanoic acid, 5-fluoro- | C11H11FN2O2

1H-benzimidazole-2-butanoic acid, 5-fluoro-

  • Molecular FormulaC11H11FN2O2
  • Average mass222.216 Da
  • Monoisotopic mass222.080460 Da
  • ChemSpider ID2411402

More details:

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

1H-benzimidazole-2-butanoic acid, 5-fluoro-
1H-Benzimidazole-2-butanoic acid, 6-fluoro- [ACD/Index Name]
4-(5-fluoro-1H-1,3-benzodiazol-2-yl)butanoic acid
4-(6-Fluor-1H-benzimidazol-2-yl)butansäure [German] [ACD/IUPAC Name]
4-(6-Fluoro-1H-benzimidazol-2-yl)butanoic acid [ACD/IUPAC Name]
876716-08-4 [RN]
Acide 4-(6-fluoro-1H-benzimidazol-2-yl)butanoïque [French] [ACD/IUPAC Name]
4-(5-fluoro-1{H}-benzimidazol-2-yl)butanoic acid
4-(5-fluoro-1H-benzimidazol-2-yl)butanoic acid
4-(5-fluoro-1H-benzo[d]imidazol-2-yl)butanoic acid
More...

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

A4142/0176513 [DBID]
BAS 10149235 [DBID]
MFCD07186408 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 513.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.4±24.6 °C
Index of Refraction: 1.632
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.12
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 159.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.44E-007 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):  1060
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1563.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0409
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3174
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6668
 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):  7.25E-005 Pa (5.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6724 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.14
      Log Koc:  1.974 

 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: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+008  hours   (5.875E+006 days)
    Half-Life from Model Lake : 1.538E+009  hours   (6.409E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000167        5.75         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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