ChemSpider 2D Image | 2-Chloro-1-methyl-1H-benzimidazole | C8H7ClN2

2-Chloro-1-methyl-1H-benzimidazole

  • Molecular FormulaC8H7ClN2
  • Average mass166.608 Da
  • Monoisotopic mass166.029770 Da
  • ChemSpider ID576799

More details:

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

1849-02-1 [RN]
1H-Benzimidazole, 2-chloro-1-methyl- [ACD/Index Name]
2-Chlor-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Chloro-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-Chloro-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
[1849-02-1] [RN]
02/01/1849
1-(4-Aminophenyl)-5-chloro-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1/2/1849
1H-Benzimidazole, 2-chloro-1-methyl- (9CI)
More...

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

CCRIS 4693 [DBID]
MLS000040145 [DBID]
SMR000043877 [DBID]
ZINC00532182 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H63559
      36/37/38 Alfa Aesar H63559
      H315-H319-H335 Alfa Aesar H63559
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H63559
      Warning Alfa Aesar H63559

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

Density: 1.3±0.1 g/cm3
Boiling Point: 303.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.3±23.2 °C
Index of Refraction: 1.633
Molar Refractivity: 45.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.48
ACD/KOC (pH 5.5): 408.45
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.18
ACD/KOC (pH 7.4): 417.58
Polar Surface Area: 18 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 128.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000568 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):  540.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -3.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.2022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.0757 Pa (0.000568 mm Hg)
  Log Koa (Koawin est  ): 6.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-005 
       Octanol/air (Koa) model:  2.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  2.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4606 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.2
      Log Koc:  2.470 

 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 = 1.168 (BCF = 14.73)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.8  hours   (5.493 days)
    Half-Life from Model Lake :       1546  hours   (64.44 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.80  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           10.1         1000       
   Water     23.9            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 900 hr

Click to predict properties on the Chemicalize site


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