ChemSpider 2D Image | 4-(4-Bromophenyl)-6-ethyl-2-methylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one | C21H16BrN5O

4-(4-Bromophenyl)-6-ethyl-2-methylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one

  • Molecular FormulaC21H16BrN5O
  • Average mass434.289 Da
  • Monoisotopic mass433.053802 Da
  • ChemSpider ID4076394

More details:

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

4-(4-Bromophenyl)-6-ethyl-2-methylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one [ACD/IUPAC Name]
4-(4-Bromophényl)-6-éthyl-2-méthylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-6-ethyl-2-methylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-on [German] [ACD/IUPAC Name]
Pyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one, 4-(4-bromophenyl)-6-ethyl-2-methyl- [ACD/Index Name]
4-(4-bromophenyl)-6-ethyl-2-methylbenzo[4',5']imidazo[1',2':1,6]pyrimido[4,5-c]pyridazin-1(4H)-one
902041-17-2 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.759
    Molar Refractivity: 111.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 397.95
    ACD/KOC (pH 5.5): 2524.67
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 399.08
    ACD/KOC (pH 7.4): 2531.83
    Polar Surface Area: 63 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 271.7±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.38E-011 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):  0.001653
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.699E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0061  (months      )
   Biowin4 (Primary Survey Model) :   2.9769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2845
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6002
 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):  5.84E-009 Pa (4.38E-011 mm Hg)
  Log Koa (Koawin est  ): 17.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  514 
       Octanol/air (Koa) model:  8.89E+004 
   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 =  19.9540 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.432 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    :  7749
      Log Koc:  3.889 

 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 = 3.757 (BCF = 5721)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.933E+010  hours   (1.222E+009 days)
    Half-Life from Model Lake :   3.2E+011  hours   (1.333E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.00413         12.9         1000       
   Water     3.01            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


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