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ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide | C19H20ClN3O2

N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID947593

More details:

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

Acetamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-chloro-3,5-dimethylphenoxy)- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chlor-3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2-(4-chloro-3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
300821-04-9 [RN]
N-(2-benzimidazol-2-ylethyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-2-(4-chloro-3,5-dimethyl-phenoxy)-acetamide

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

BAS 00568124 [DBID]
EU-0035361 [DBID]
NCGC00098212-01 [DBID]
ZINC00846826 [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: 672.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.3±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 197.43
    ACD/KOC (pH 5.5): 1168.47
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 499.62
    ACD/KOC (pH 7.4): 2956.89
    Polar Surface Area: 67 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 279.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.1E-011 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):  1.404
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9008
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8649  (months      )
   Biowin4 (Primary Survey Model) :   3.2431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3420
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  1.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1484 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.977E+004
      Log Koc:  4.474 

 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 = 2.543 (BCF = 349.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.237E+011  hours   (9.323E+009 days)
    Half-Life from Model Lake : 2.441E+012  hours   (1.017E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00117         1.73         1000       
   Water     8.32            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.15            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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