ChemSpider 2D Image | Ethyl [2-(2-chloro-3-pyridinyl)-5,6-dimethyl-1H-benzimidazol-1-yl]acetate | C18H18ClN3O2

Ethyl [2-(2-chloro-3-pyridinyl)-5,6-dimethyl-1H-benzimidazol-1-yl]acetate

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID1224888

More details:

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

[2-(2-Chloro-3-pyridinyl)-5,6-diméthyl-1H-benzimidazol-1-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-(2-chloro-3-pyridinyl)-5,6-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl [2-(2-chloro-3-pyridinyl)-5,6-dimethyl-1H-benzimidazol-1-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-(2-chlor-3-pyridinyl)-5,6-dimethyl-1H-benzimidazol-1-yl]acetat [German] [ACD/IUPAC Name]
344278-84-8 [RN]
ethyl 2-[2-(2-chloro-3-pyridinyl)-5,6-dimethyl-1H-1,3-benzimidazol-1-yl]acetate
ethyl 2-[2-(2-chloropyridin-3-yl)-5,6-dimethyl-1H-1,3-benzodiazol-1-yl]acetate
ETHYL-2-[2-(2-CHLORO-3-PYRIDINYL)-5,6-DIMETHYL-1H-1,3-BENZIMIDAZOL-1-YL]ACETATE
MFCD00232163 [MDL number]

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

MLS000325481 [DBID]
SMR000169806 [DBID]
ZINC01397533 [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: 533.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 769.42
    ACD/KOC (pH 5.5): 4048.23
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 770.96
    ACD/KOC (pH 7.4): 4056.36
    Polar Surface Area: 57 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 267.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-008 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):  2.013
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.4272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0091  (months      )
   Biowin4 (Primary Survey Model) :   3.2595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2290
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8256 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+004
      Log Koc:  4.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.479 (BCF = 301.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.699E+006  hours   (3.208E+005 days)
    Half-Life from Model Lake : 8.399E+007  hours   (3.5E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0298          2.43         1000       
   Water     10.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  4.31            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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