ChemSpider 2D Image | N-({1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide | C17H16ClN3O2

N-({1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID2260121

More details:

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

Formamide, N-[[1-[2-(2-chlorophenoxy)ethyl]-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-({1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide [ACD/IUPAC Name]
N-({1-[2-(2-Chlorophénoxy)éthyl]-1H-benzimidazol-2-yl}méthyl)formamide [French] [ACD/IUPAC Name]
N-({1-[2-(2-Chlorphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamid [German] [ACD/IUPAC Name]
({1-[2-(2-chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)formamide
890644-71-0 [RN]
N-({1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl}methyl)carboxamide
N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]formamide
N-{1-[2-(2-Chloro-phenoxy)-ethyl]-1H-benzoimidazol-2-ylmethyl}-formamide

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

ZINC04810072 [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: 602.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.4±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 306.56
ACD/KOC (pH 5.5): 2052.64
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.79
ACD/KOC (pH 7.4): 2208.22
Polar Surface Area: 56 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 254.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  38.28
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.108E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.7773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6748
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 14.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1961 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 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    :  4958
      Log Koc:  3.695 

 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 = 1.401 (BCF = 25.19)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.329E+010  hours   (2.637E+009 days)
    Half-Life from Model Lake : 6.904E+011  hours   (2.877E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000103        2.14         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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