ChemSpider 2D Image | MFCD00022842 | C10H11ClN2

MFCD00022842

  • Molecular FormulaC10H11ClN2
  • Average mass194.661 Da
  • Monoisotopic mass194.061081 Da
  • ChemSpider ID68556

More details:

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

1H-Benzimidazole, 5-chloro-1-ethyl-2-methyl- [ACD/Index Name]
220-576-9 [EINECS]
2818-76-0 [RN]
5-Chlor-1-ethyl-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Chloro-1-ethyl-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
5-Chloro-1-éthyl-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
5-chloro-1-ethyl-2-methyl-1H-benzo[d]imidazole
5-Chloro-1-ethyl-2-methyl-1H-benzoimidazole
5-chloro-1-ethyl-2-methylbenzimidazole
Benzimidazole, 5-chloro-1-ethyl-2-methyl-
More...

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

BAS 00004179 [DBID]
NSC 97067 [DBID]
NSC97067 [DBID]
ZINC00285235 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 336.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 157.0±20.4 °C
    Index of Refraction: 1.603
    Molar Refractivity: 54.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 64.57
    ACD/KOC (pH 5.5): 567.37
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.34
    ACD/KOC (pH 7.4): 1101.33
    Polar Surface Area: 18 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 159.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  51.19
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.2326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.1000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2778
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 6.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4238 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  923.7
      Log Koc:  2.966 

 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 = 1.968 (BCF = 92.87)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.64  hours   (4.068 days)
    Half-Life from Model Lake :       1182  hours   (49.26 days)

 Removal In Wastewater Treatment:
    Total removal:              12.55  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.95  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.361           8.44         1000       
   Water     17.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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