ChemSpider 2D Image | 1,3-Dimethyl-2-(2-phenylvinyl)-1H-benzimidazol-3-ium | C17H17N2

1,3-Dimethyl-2-(2-phenylvinyl)-1H-benzimidazol-3-ium

  • Molecular FormulaC17H17N2
  • Average mass249.330 Da
  • Monoisotopic mass249.138626 Da
  • ChemSpider ID2113580

  • Charge - Charge

More details:

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

1,3-Dimethyl-2-(2-phenylvinyl)-1H-benzimidazol-3-ium [ACD/IUPAC Name]
1,3-Dimethyl-2-(2-phenylvinyl)-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
1,3-Diméthyl-2-(2-phénylvinyl)-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]
1H-Benzimidazolium, 1,3-dimethyl-2-(2-phenylethenyl)- [ACD/Index Name]

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

CBDivE_008287 [DBID]
EU-0066725 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.708
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -3.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.665
      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)    :   0.0605
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1108
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 8.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3508 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.9508 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.390 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.284 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.872E+004
      Log Koc:  4.588 

 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 = 3.043 (BCF = 1103)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      242.5  hours   (10.1 days)
    Half-Life from Model Lake :       2778  hours   (115.7 days)

 Removal In Wastewater Treatment:
    Total removal:              72.80  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.11  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0433          1.22         1000       
   Water     12.6            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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