ChemSpider 2D Image | N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-chlorophenoxy)acetamide | C23H26ClN5O3

N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-chlorophenoxy)acetamide

  • Molecular FormulaC23H26ClN5O3
  • Average mass455.937 Da
  • Monoisotopic mass455.172424 Da
  • ChemSpider ID2240876

More details:

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

Acetamide, N-[2-[(4-acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl]-2-(4-chlorophenoxy)- [ACD/Index Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-chlorophenoxy)acetamide [ACD/IUPAC Name]
N-{2-[(4-Acétyl-1-pipérazinyl)méthyl]-1-méthyl-1H-benzimidazol-5-yl}-2-(4-chlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-chlorphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Acetyl-piperazin-1-ylmethyl)-1-methyl-1H-benzoimidazol-5-yl]-2-(4-chloro-phenoxy)-acetamide
N-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-chlorophenoxy)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 402.4±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 20.41
ACD/KOC (pH 5.5): 233.30
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.33
ACD/KOC (pH 7.4): 563.97
Polar Surface Area: 80 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 338.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-016  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  46.39
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  573.97 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 :   7.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.4817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8873
 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):  2.49E-011 Pa (1.87E-013 mm Hg)
  Log Koa (Koawin est  ): 19.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  4.17E+006 
   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 = 245.5869 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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    :  8.96E+004
      Log Koc:  4.952 

 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 = 0.625 (BCF = 4.214)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+016  hours   (6.89E+014 days)
    Half-Life from Model Lake : 1.804E+017  hours   (7.517E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       4.81e-006       1.05         1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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