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ChemSpider 2D Image | N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-chlorobenzamide | C22H24ClN5O2

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

  • Molecular FormulaC22H24ClN5O2
  • Average mass425.911 Da
  • Monoisotopic mass425.161865 Da
  • ChemSpider ID1241414

More details:






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

Benzamide, N-[2-[(4-acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl]-4-chloro- [ACD/Index Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-chlorobenzamide [ACD/IUPAC Name]
N-{2-[(4-Acétyl-1-pipérazinyl)méthyl]-1-méthyl-1H-benzimidazol-5-yl}-4-chlorobenzamide [French] [ACD/IUPAC Name]
697244-63-6 [RN]
C22H24ClN5O2
N-[2-(4-Acetyl-piperazin-1-ylmethyl)-1-methyl-1H-benzoimidazol-5-yl]-4-chloro-benzamide
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-4-chlorobenzamide
N-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-chlorobenzamide
N-{2-[(4-acetylpiperazinyl)methyl]-1-methylbenzimidazol-5-yl}(4-chlorophenyl)carboxamide

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

A3649/0154852 [DBID]
BAS 09859540 [DBID]
MLS000559468 [DBID]
SMR000149584 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 18.10
ACD/KOC (pH 5.5): 216.84
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.95
ACD/KOC (pH 7.4): 502.40
Polar Surface Area: 70 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 316.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-016  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  92.3
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.36 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 :   4.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.912E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -16.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5774
   Biowin2 (Non-Linear Model)     :   0.1307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0913
 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):  1.07E-010 Pa (8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+004 
       Octanol/air (Koa) model:  4.79E+005 
   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 = 236.2857 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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    :  4.829E+004
      Log Koc:  4.684 

 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 = 0.526 (BCF = 3.355)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+015  hours   (1.032E+014 days)
    Half-Life from Model Lake : 2.701E+016  hours   (1.125E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.39e-006       1.09         1000       
   Water     35              4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 2.18e+003 hr




                    

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