ChemSpider 2D Image | N-({1-[2-(4-Chloro-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide | C18H18ClN3O2

N-({1-[2-(4-Chloro-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID2258569

More details:

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

Formamide, N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-({1-[2-(4-Chlor-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamid [German] [ACD/IUPAC Name]
N-({1-[2-(4-Chloro-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide [ACD/IUPAC Name]
N-({1-[2-(4-Chloro-3-méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}méthyl)formamide [French] [ACD/IUPAC Name]
({1-[2-(4-chloro-3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide
N-({1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl}methyl)carboxamide
N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]formamide
N-{1-[2-(4-Chloro-3-methyl-phenoxy)-ethyl]-1H-benzoimidazol-2-ylmethyl}-formamide

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

ZINC04809895 [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: 615.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 386.47
ACD/KOC (pH 5.5): 2422.52
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 415.95
ACD/KOC (pH 7.4): 2607.30
Polar Surface Area: 56 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 269.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-010 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):  10.75
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7982
   Biowin2 (Non-Linear Model)     :   0.8359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0456  (months      )
   Biowin4 (Primary Survey Model) :   3.4004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1594
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9512
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4444 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8029
      Log Koc:  3.905 

 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 = 1.823 (BCF = 66.47)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.868E+010  hours   (2.445E+009 days)
    Half-Life from Model Lake : 6.402E+011  hours   (2.667E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000211        1.97         1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.481           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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