ChemSpider 2D Image | 2-(chloromethyl)-1-methylbenzimidazole | C9H9ClN2

2-(chloromethyl)-1-methylbenzimidazole

  • Molecular FormulaC9H9ClN2
  • Average mass180.634 Da
  • Monoisotopic mass180.045425 Da
  • ChemSpider ID217164

More details:

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

1H-Benzimidazole, 2-(chloromethyl)-1-methyl- [ACD/Index Name]
2-(Chlormethyl)-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-(Chlorométhyl)-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(Chloromethyl)-1-methyl-1H-benzo[d]imidazole
2-(chloromethyl)-1-methylbenzimidazole
4760-35-4 [RN]
MFCD00457523 [MDL number]
[2-(chloromethyl)-1,3-benzodiazol-1-yl]methyl
[4760-35-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC64201 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 323.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 149.5±23.2 °C
    Index of Refraction: 1.615
    Molar Refractivity: 50.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 31.67
    ACD/KOC (pH 5.5): 391.62
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.02
    ACD/KOC (pH 7.4): 470.17
    Polar Surface Area: 18 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 144.3±7.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  340.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.98 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 :   3.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.1964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3528
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 6.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  7.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6190 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.3
      Log Koc:  2.756 

 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 = 1.289 (BCF = 19.46)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      260.2  hours   (10.84 days)
    Half-Life from Model Lake :       2951  hours   (123 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           6.82         1000       
   Water     22.4            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.213           8.1e+003     0          
     Persistence Time: 944 hr

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