ChemSpider 2D Image | 2-(4-Chloro-3-methylphenoxy)-N-{1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}acetamide | C25H32ClN5O2

2-(4-Chloro-3-methylphenoxy)-N-{1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}acetamide

  • Molecular FormulaC25H32ClN5O2
  • Average mass470.007 Da
  • Monoisotopic mass469.224457 Da
  • ChemSpider ID20314773

More details:

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

2-(4-Chlor-3-methylphenoxy)-N-{1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-N-{1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}acetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-N-{1-éthyl-2-[(4-éthyl-1-pipérazinyl)méthyl]-1H-benzimidazol-5-yl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3-methylphenoxy)-N-[1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 11.16
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 152.54
ACD/KOC (pH 7.4): 938.19
Polar Surface Area: 63 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 372.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-016  (Modified Grain method)
    Subcooled liquid VP: 5.62E-013 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):  0.6665
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -17.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6423  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2647
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6187
 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):  7.49E-011 Pa (5.62E-013 mm Hg)
  Log Koa (Koawin est  ): 21.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+004 
       Octanol/air (Koa) model:  5.62E+008 
   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 = 328.4996 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.443 Min
   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    :  8.823E+005
      Log Koc:  5.946 

 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 = 2.206 (BCF = 160.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+016  hours   (8.422E+014 days)
    Half-Life from Model Lake : 2.205E+017  hours   (9.187E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       3.81e-007       0.781        1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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