ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-propyl-1H-benzimidazole | C16H15ClN2

2-(4-Chlorophenyl)-1-propyl-1H-benzimidazole

  • Molecular FormulaC16H15ClN2
  • Average mass270.757 Da
  • Monoisotopic mass270.092377 Da
  • ChemSpider ID2543868

More details:

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

1H-Benzimidazole, 2-(4-chlorophenyl)-1-propyl- [ACD/Index Name]
2-(4-Chlorophenyl)-1-propyl-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-propyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-propyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-chlorophenyl)-1-propyl-1H-1,3-benzodiazole

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

ZINC05547703 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.4±29.3 °C
Index of Refraction: 1.618
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2500.81
ACD/KOC (pH 5.5): 8890.53
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3053.99
ACD/KOC (pH 7.4): 10857.10
Polar Surface Area: 18 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 228.6±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 6.18E-007 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):  0.6919
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.886E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -4.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4362
   Biowin2 (Non-Linear Model)     :   0.0546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0778
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3572
 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):  8.24E-005 Pa (6.18E-007 mm Hg)
  Log Koa (Koawin est  ): 9.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.00113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.744 
       Octanol/air (Koa) model:  0.0831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5329 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.973E+004
      Log Koc:  4.599 

 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 = 3.283 (BCF = 1918)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1231  hours   (51.27 days)
    Half-Life from Model Lake : 1.356E+004  hours   (565.1 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           5.18         1000       
   Water     9.67            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  31.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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