ChemSpider 2D Image | 1-(2-Naphthylmethyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole | C23H23N3

1-(2-Naphthylmethyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID11989445

More details:

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

1-(2-Naphthylmethyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Naphthylmethyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Naphthylmethyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole
1-(2-Naphtylméthyl)-2-(1-pyrrolidinylméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-naphthalenylmethyl)-2-(1-pyrrolidinylmethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±28.2 °C
Index of Refraction: 1.668
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 3.94
ACD/KOC (pH 5.5): 13.17
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 83.09
ACD/KOC (pH 7.4): 277.44
Polar Surface Area: 21 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 286.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  0.338
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29395 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 :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3797
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1898  (months      )
   Biowin4 (Primary Survey Model) :   3.0671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3306
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7832
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2318 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.338E+006
      Log Koc:  6.126 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+007  hours   (1.721E+006 days)
    Half-Life from Model Lake : 4.505E+008  hours   (1.877E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0161          1.1          1000       
   Water     8.41            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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