ChemSpider 2D Image | 1-(2-Propyn-1-yl)-1H-benzimidazole | C10H8N2

1-(2-Propyn-1-yl)-1H-benzimidazole

  • Molecular FormulaC10H8N2
  • Average mass156.184 Da
  • Monoisotopic mass156.068741 Da
  • ChemSpider ID1543503

More details:

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

1-(2-Propin-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Propyn-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Propyn-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-propyn-1-yl)- [ACD/Index Name]
[42076-28-8] [RN]
1-(2-propynyl)-1H-benzimidazole
1-(prop-2-yn-1-yl)-1H-benzimidazole
1-(Prop-2-yn-1-yl)-1H-benzo[d]imidazole
1H-Benzimidazole, 1-(2-propynyl)- (9CI)
1H-Benzimidazole,1-(2-propynyl)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 289.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 128.8±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 50.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.06
    ACD/KOC (pH 5.5): 151.82
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.67
    ACD/KOC (pH 7.4): 163.34
    Polar Surface Area: 18 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 151.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00034 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):  1416
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.810E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3380
   Biowin6 (MITI Non-Linear Model):   0.2783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3849
 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):  0.0453 Pa (0.00034 mm Hg)
  Log Koa (Koawin est  ): 6.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-005 
       Octanol/air (Koa) model:  3.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  2.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9340 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.2
      Log Koc:  2.804 

 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 = 0.834 (BCF = 6.827)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      429.2  hours   (17.88 days)
    Half-Life from Model Lake :       4787  hours   (199.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            5.84         1000       
   Water     31.9            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 416 hr

    Click to predict properties on the Chemicalize site


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