ChemSpider 2D Image | 2-Chloro-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide | C10H10ClN3O2

2-Chloro-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

  • Molecular FormulaC10H10ClN3O2
  • Average mass239.658 Da
  • Monoisotopic mass239.046158 Da
  • ChemSpider ID6337744

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

100698-50-8 [RN]
2-Chlor-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamid [German] [ACD/IUPAC Name]
2-chloro-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
2-Chloro-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)methyl]- [ACD/Index Name]
2-Chloro-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acetamide
2-chloro-N-[(2-oxo(3-hydrobenzimidazol-5-yl))methyl]acetamide
2-chloro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
acetamide, 2-chloro-N-[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)methyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06668463 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 375.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.9±27.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 62.03
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.24
    ACD/KOC (pH 7.4): 62.03
    Polar Surface Area: 70 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 173.7±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  1808
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4044e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.017E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -13.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7322
   Biowin2 (Non-Linear Model)     :   0.6092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0850
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4816 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.8
      Log Koc:  2.387 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+012  hours   (1.203E+011 days)
    Half-Life from Model Lake : 3.149E+013  hours   (1.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.77e-008       1.12         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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