ChemSpider 2D Image | 1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-benzimidazole | C18H19ClN4

1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-benzimidazole

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID4380838

More details:

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

1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-{[4-(3-Chlorophényl)-1-pipérazinyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1-{[4-(3-Chlorphenyl)-1-piperazinyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
5514-47-6 [RN]
PHOSPHONIC ACID, ETHYL2-PROPEN-1-YL ESTER

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 98.47
ACD/KOC (pH 5.5): 647.33
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.57
ACD/KOC (pH 7.4): 2245.30
Polar Surface Area: 24 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 254.7±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-008 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):  119.9
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  334.96 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 :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0010
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7607  (months      )
   Biowin4 (Primary Survey Model) :   2.6349  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2214
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0288
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.5179 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.022 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.841E+004
      Log Koc:  4.265 

 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 = 1.879 (BCF = 75.68)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.4E+008  hours   (2.25E+007 days)
    Half-Life from Model Lake : 5.891E+009  hours   (2.455E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000255        1            1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.564           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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