Found 328 results

Search term: MF = 'C_{26}H_{19}N_{5}O_{2}'
ChemSpider 2D Image | 6-(2-Methoxyphenyl)-2-methyl-4-phenylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one | C26H19N5O2

6-(2-Methoxyphenyl)-2-methyl-4-phenylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one

  • Molecular FormulaC26H19N5O2
  • Average mass433.461 Da
  • Monoisotopic mass433.153870 Da
  • ChemSpider ID4076026

More details:

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

6-(2-Methoxyphenyl)-2-methyl-4-phenylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-on [German] [ACD/IUPAC Name]
6-(2-Methoxyphenyl)-2-methyl-4-phenylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one [ACD/IUPAC Name]
6-(2-Méthoxyphényl)-2-méthyl-4-phénylpyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one [French] [ACD/IUPAC Name]
Pyridazino[3',4':4,5]pyrimido[1,6-a]benzimidazol-1(4H)-one, 6-(2-methoxyphenyl)-2-methyl-4-phenyl- [ACD/Index Name]
6-(2-methoxyphenyl)-2-methyl-4-phenyl-4,7-dihydrobenzimidazolo[1',2'-6,1]pyrimidino[4,5-c]pyridazin-1-one
6-(2-Methoxy-phenyl)-2-methyl-4-phenyl-4H-3,4,5,6a,11-pentaaza-benzo[a]fluoren-1-one
6-(2-methoxyphenyl)-2-methyl-4-phenylbenzo[4',5']imidazo[1',2':1,6]pyrimido[4,5-c]pyridazin-1(4H)-one
885178-28-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.725
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.22
    ACD/KOC (pH 5.5): 3402.14
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 603.76
    ACD/KOC (pH 7.4): 3405.22
    Polar Surface Area: 72 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 317.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-016  (Modified Grain method)
    Subcooled liquid VP: 7.02E-013 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):  0.01172
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -13.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8080
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1827  (months      )
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1568
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5593
 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):  9.36E-011 Pa (7.02E-013 mm Hg)
  Log Koa (Koawin est  ): 18.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+004 
       Octanol/air (Koa) model:  1.17E+006 
   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 =  38.5918 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.326 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    :  4.196E+004
      Log Koc:  4.623 

 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 = 2.995 (BCF = 989.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.774E+012  hours   (1.572E+011 days)
    Half-Life from Model Lake : 4.117E+013  hours   (1.715E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00359         6.65         1000       
   Water     6.95            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.6            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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