ChemSpider 2D Image | 4-Chloro-N-{1-[2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide | C20H21ClN4O

4-Chloro-N-{1-[2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide

  • Molecular FormulaC20H21ClN4O
  • Average mass368.860 Da
  • Monoisotopic mass368.140381 Da
  • ChemSpider ID954593

More details:

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

4-Chlor-N-{1-[2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-{1-[2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide [ACD/IUPAC Name]
4-Chloro-N-{1-[2-(1-pyrrolidinyl)éthyl]-1H-benzimidazol-2-yl}benzamide [French] [ACD/IUPAC Name]
4-chloro-N-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazol-2-yl}benzamide
Benzamide, 4-chloro-N-[1-[2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
342383-71-5 [RN]
4-chloro-N-[1-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-2-yl]benzenecarboximidate
4-Chloro-N-[1-(2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-yl]-benzamide
4-chloro-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]benzamide
4-chloro-N-[1-(2-pyrrolidinoethyl)benzimidazol-2-yl]benzamide

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

BAS 01365305 [DBID]
BIM-0043710.P001 [DBID]
CBMicro_043717 [DBID]
EU-0071323 [DBID]
MLS000109558 [DBID]
SMR000105499 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.00
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 2.79
    ACD/KOC (pH 7.4): 15.12
    Polar Surface Area: 50 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 278.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    Subcooled liquid VP: 9.61E-011 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):  1.095
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.01 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 :   6.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3944
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8684  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0938
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4004
 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):  1.28E-008 Pa (9.61E-011 mm Hg)
  Log Koa (Koawin est  ): 17.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  234 
       Octanol/air (Koa) model:  1.63E+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 = 294.5675 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.144 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    :  6.926E+004
      Log Koc:  4.840 

 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 = 2.580 (BCF = 380.3)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+012  hours   (6.972E+010 days)
    Half-Life from Model Lake : 1.825E+013  hours   (7.606E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.95e-005       0.871        1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement