ChemSpider 2D Image | 5-Chloro-2-ethyl-1H-benzimidazole | C9H9ClN2

5-Chloro-2-ethyl-1H-benzimidazole

  • Molecular FormulaC9H9ClN2
  • Average mass180.634 Da
  • Monoisotopic mass180.045425 Da
  • ChemSpider ID14907858

More details:

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

1H-Benzimidazole, 5-chloro-2-ethyl- [ACD/Index Name]
34569-15-8 [RN]
5-Chlor-2-ethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Chloro-2-ethyl-1H-benzimidazole [ACD/IUPAC Name]
5-Chloro-2-éthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
6-Chloro-2-ethyl-1H-benzo[d]imidazole
(4,5-Dimethoxy-pyridin-2-yl)-methanol
[34569-15-8] [RN]
1H-Benzimidazole, 5-chloro-2-ethyl- (9CI)
1H-Benzimidazole, 6-chloro-2-ethyl-
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 213.0±6.0 °C
    Index of Refraction: 1.651
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 75.95
    ACD/KOC (pH 5.5): 687.35
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.60
    ACD/KOC (pH 7.4): 1028.14
    Polar Surface Area: 29 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 139.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  176.3
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5338
   Biowin2 (Non-Linear Model)     :   0.2700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1503
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0538
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 7.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4885 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (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 = 1.546 (BCF = 35.19)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1979  hours   (82.44 days)
    Half-Life from Model Lake :  2.17E+004  hours   (904 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           8.7          1000       
   Water     19.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.368           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement