ChemSpider 2D Image | 2-(2-Methylphenyl)-1-(2-propyn-1-yl)-1H-benzimidazole | C17H14N2

2-(2-Methylphenyl)-1-(2-propyn-1-yl)-1H-benzimidazole

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID2263805

More details:






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

1H-Benzimidazole, 2-(2-methylphenyl)-1-(2-propyn-1-yl)- [ACD/Index Name]
2-(2-Methylphenyl)-1-(2-propin-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(2-Methylphenyl)-1-(2-propyn-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(2-Méthylphényl)-1-(2-propyn-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(2-methylphenyl)-1-(prop-2-yn-1-yl)-1H-benzimidazole
2-(2-methylphenyl)-1-prop-2-ynylbenzimidazole
C17H14N2

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

ZINC04426947 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 423.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.6±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 946.02
ACD/KOC (pH 5.5): 4639.45
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 986.83
ACD/KOC (pH 7.4): 4839.62
Polar Surface Area: 18 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 234.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  5.235
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6850
   Biowin2 (Non-Linear Model)     :   0.5220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2731
 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):  9.79E-005 Pa (7.34E-007 mm Hg)
  Log Koa (Koawin est  ): 9.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.000826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7631 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 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): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.056E+004
      Log Koc:  4.608 

 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 = 2.614 (BCF = 411.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6339  hours   (264.1 days)
    Half-Life from Model Lake : 6.928E+004  hours   (2887 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.115           3.43         1000       
   Water     15.2            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  7.22            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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