ChemSpider 2D Image | 1-(2-Methyl-2-propen-1-yl)-2-phenyl-1H-benzimidazole | C17H16N2

1-(2-Methyl-2-propen-1-yl)-2-phenyl-1H-benzimidazole

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID770056

More details:

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

1-(2-Methyl-2-propen-1-yl)-2-phenyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propen-1-yl)-2-phenyl-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Méthyl-2-propén-1-yl)-2-phényl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-methyl-2-propen-1-yl)-2-phenyl- [ACD/Index Name]
1-(2-methylprop-2-en-1-yl)-2-phenyl-1H-benzimidazole
1-(2-methylprop-2-enyl)-2-phenylbenzimidazole

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

ChemDiv3_011344 [DBID]
MLS000110120 [DBID]
SMR000106052 [DBID]
ZINC00452474 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.7±26.8 °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: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1420.09
ACD/KOC (pH 5.5): 5959.38
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1704.17
ACD/KOC (pH 7.4): 7151.53
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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1.463
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.7827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1095
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0052
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 9.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.000422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.0326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3980 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.793E+004
      Log Koc:  4.579 

 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 = 3.103 (BCF = 1268)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      745.7  hours   (31.07 days)
    Half-Life from Model Lake :       8267  hours   (344.4 days)

 Removal In Wastewater Treatment:
    Total removal:              75.72  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.04  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       0.0637          1.98         1000       
   Water     12              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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