ChemSpider 2D Image | 2-(1-Methyl-1H-pyrrol-2-yl)-1H-benzimidazole | C12H11N3

2-(1-Methyl-1H-pyrrol-2-yl)-1H-benzimidazole

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID4311706

More details:

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

1H-Benzimidazole, 2-(1-methyl-1H-pyrrol-2-yl)- [ACD/Index Name]
2-(1-Methyl-1H-pyrrol-2-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(1-Methyl-1H-pyrrol-2-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(1-Méthyl-1H-pyrrol-2-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
13253-57-1 [RN]
1H-Benzimidazole, 2-(1-methyl-1H-pyrrol-2-yl)- (9CI)
1H-Benzimidazole,2-(1-methyl-1H-pyrrol-2-yl)-(9CI)
1H-BENZO[D]IMIDAZOLE,2-(1-METHYL-1H-PYRROL-2-YL)-
2-(1-methyl-1H-pyrrol-2-yl)-1H-benzo[d]imidazole
2-(1-methylpyrrol-2-yl)-1H-benzimidazole

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.9±26.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 60.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 6.73
    ACD/KOC (pH 5.5): 87.66
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.35
    ACD/KOC (pH 7.4): 395.18
    Polar Surface Area: 34 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 159.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  378.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6536
   Biowin2 (Non-Linear Model)     :   0.5518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1833
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.7731 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3656
      Log Koc:  3.563 

 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 = 1.172 (BCF = 14.87)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.141E+005  hours   (3.392E+004 days)
    Half-Life from Model Lake : 8.881E+006  hours   (3.701E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0256          1.01         1000       
   Water     21.1            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 643 hr

    Click to predict properties on the Chemicalize site


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