ChemSpider 2D Image | 5-Fluoro-1H-benzimidazole | C7H5FN2

5-Fluoro-1H-benzimidazole

  • Molecular FormulaC7H5FN2
  • Average mass136.126 Da
  • Monoisotopic mass136.043671 Da
  • ChemSpider ID205659

More details:

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

1977-72-6 [RN]
1H-Benzimidazole, 6-fluoro- [ACD/Index Name]
1H-Benzimidazole,6-fluoro-
5-Fluor-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Fluoro-1H-benzimidazole [ACD/IUPAC Name]
5-Fluoro-1H-benzimidazole [French] [ACD/IUPAC Name]
MFCD00792438 [MDL number]
[1977-72-6] [RN]
1H-1,3-Benzimidazole, 5-fluoro-
1H-Benzimidazole, 5-fluoro- (9CI)
More...

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

CCRIS 4693 [DBID]
NSC37361 [DBID]
ZINC04348085 [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: 363.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 173.8±20.4 °C
Index of Refraction: 1.659
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 135.43
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.95
ACD/KOC (pH 7.4): 166.91
Polar Surface Area: 29 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 99.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000386 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):  5169
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4127.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -4.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1273
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3574
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0515 Pa (0.000386 mm Hg)
  Log Koa (Koawin est  ): 6.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-005 
       Octanol/air (Koa) model:  3.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  3.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0944 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.405 (BCF = 2.541)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1597  hours   (66.55 days)
    Half-Life from Model Lake : 1.752E+004  hours   (730.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           5.69         1000       
   Water     42.3            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 673 hr

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