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Search term: UNFCWWHNSUKYSH-UHFFFAOYAO (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(Chloromethyl)-5-fluoro-1H-benzimidazole | C8H6ClFN2

2-(Chloromethyl)-5-fluoro-1H-benzimidazole

  • Molecular FormulaC8H6ClFN2
  • Average mass184.598 Da
  • Monoisotopic mass184.020355 Da
  • ChemSpider ID9610220

More details:

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

156144-42-2 [RN]
1H-Benzimidazole, 2-(chloromethyl)-6-fluoro- [ACD/Index Name]
2-(Chlormethyl)-5-fluor-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(chloromethyl)-5-fluoro-1H-1,3-benzodiazole
2-(Chloromethyl)-5-fluoro-1H-benzimidazole [ACD/IUPAC Name]
2-(Chlorométhyl)-5-fluoro-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(CHLOROMETHYL)-6-FLUORO-1H-BENZO[D]IMIDAZOLE
1H-1,3-Benzimidazole, 2-(chloromethyl)-5-fluoro-
1H-Benzimidazole, 2-(chloromethyl)-5-fluoro- (9CI)
1H-Benzimidazole,2-(chloromethyl)-6-fluoro-
More...

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

MFCD09701666 [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: 375.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 180.6±22.3 °C
Index of Refraction: 1.651
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.68
ACD/KOC (pH 5.5): 339.78
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.03
ACD/KOC (pH 7.4): 358.38
Polar Surface Area: 29 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 127.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.6E-005 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):  643.5
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2617
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1504
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5278
 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):  0.0048 Pa (3.6E-005 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5095 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.3
      Log Koc:  2.738 

 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 = 1.022 (BCF = 10.52)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4793  hours   (199.7 days)
    Half-Life from Model Lake : 5.241E+004  hours   (2184 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           13.2         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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