ChemSpider 2D Image | chlormidazole | C15H13ClN2

chlormidazole

  • Molecular FormulaC15H13ClN2
  • Average mass256.730 Da
  • Monoisotopic mass256.076721 Da
  • ChemSpider ID64845

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

1-(4-Chlorbenzyl)-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(p-Chlorobenzyl)-2-methylbenzimidazole
1-[(4-Chlorophenyl)methyl]-2-methyl-1H-benzimidazole
1030
1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-methyl- [ACD/Index Name]
222-998-9 [EINECS]
277-804-5 [EINECS]
2-Methyl-1-(p-chlorobenzyl)benzimidazole
More...

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

H 115 [DBID]
BAS 00619132 [DBID]
D02557 [DBID]
ZINC00084088 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 443.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 222.1±24.0 °C
Index of Refraction: 1.628
Molar Refractivity: 75.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 853.04
ACD/KOC (pH 5.5): 3690.07
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1520.18
ACD/KOC (pH 7.4): 6575.94
Polar Surface Area: 18 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 212.5±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    MP  (exp database):  227.5 deg C
    BP  (exp database):  241 @ 12 mm Hg deg C
    Subcooled liquid VP: 2.66E-006 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):  2.18
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -4.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4976
   Biowin2 (Non-Linear Model)     :   0.1115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7087
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.000557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.0427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7226 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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 = 2.905 (BCF = 803.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1820  hours   (75.82 days)
    Half-Life from Model Lake : 1.999E+004  hours   (832.7 days)

 Removal In Wastewater Treatment:
    Total removal:              65.06  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0871          2.65         1000       
   Water     13.6            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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