ChemSpider 2D Image | 10-(4-Bromophenyl)-9-(4-methylphenyl)-8,9-dihydro-7H-imidazo[1,2-a][1,10]phenanthrolin-12-ium | C27H21BrN3

10-(4-Bromophenyl)-9-(4-methylphenyl)-8,9-dihydro-7H-imidazo[1,2-a][1,10]phenanthrolin-12-ium

  • Molecular FormulaC27H21BrN3
  • Average mass467.379 Da
  • Monoisotopic mass466.091339 Da
  • ChemSpider ID1732956

  • Charge - Charge

More details:

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

10-(4-Bromophenyl)-9-(4-methylphenyl)-8,9-dihydro-7H-imidazo[1,2-a][1,10]phenanthrolin-12-ium [ACD/IUPAC Name]
10-(4-Bromophényl)-9-(4-méthylphényl)-8,9-dihydro-7H-imidazo[1,2-a][1,10]phénanthrolin-12-ium [French] [ACD/IUPAC Name]
10-(4-Bromphenyl)-9-(4-methylphenyl)-8,9-dihydro-7H-imidazo[1,2-a][1,10]phenanthrolin-12-ium [German] [ACD/IUPAC Name]
7H-Imidazo[1,2-a][1,10]phenanthrolin-12-ium, 10-(4-bromophenyl)-8,9-dihydro-9-(4-methylphenyl)- [ACD/Index Name]
VU0194361-6

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

ZINC03187808 [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: 3
#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: 22 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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-012 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):  1.571e-005
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5792
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   2.8158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4635
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1153
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 22.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  4.35E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1804 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.412E+007
      Log Koc:  7.733 

 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 = 3.550 (BCF = 3548)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+013  hours   (4.581E+011 days)
    Half-Life from Model Lake : 1.199E+014  hours   (4.998E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000119        2.98         1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

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