ChemSpider 2D Image | 5-(4-Methoxyphenyl)-1,3,8-trimethyl-10-phenylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione | C25H22N4O3

5-(4-Methoxyphenyl)-1,3,8-trimethyl-10-phenylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione

  • Molecular FormulaC25H22N4O3
  • Average mass426.467 Da
  • Monoisotopic mass426.169189 Da
  • ChemSpider ID896766

More details:

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

5-(4-Methoxyphenyl)-1,3,8-trimethyl-10-phenylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-1,3,8-trimethyl-10-phenylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-1,3,8-triméthyl-10-phénylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione, 5-(4-methoxyphenyl)-1,3,8-trimethyl-10-phenyl- [ACD/Index Name]
5-(4-methoxyphenyl)-1,3,8-trimethyl-10-phenyl-1,3,6-trihydropyridazino[1',6'-2,1]pyrrolo[3,4-d]pyrimidine-2,4-dione
5-(4-methoxyphenyl)-1,3,8-trimethyl-10-phenylpyrimido[1,2]pyrrolo[4,5-b]pyridazine-2,4-dione
663929-15-5 [RN]
9-(4-Methoxy-phenyl)-2,5,7-trimethyl-4-phenyl-5H-1,5,7,9a-tetraaza-fluorene-6,8-dione

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

A2943/0123944 [DBID]
EU-0048286 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 122.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    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: 67 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 326.8±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-016  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  0.05754
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.143E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -15.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8592
   Biowin2 (Non-Linear Model)     :   0.8288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1457  (months      )
   Biowin4 (Primary Survey Model) :   3.2459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2365
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3325
 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):  1.09E-010 Pa (8.21E-013 mm Hg)
  Log Koa (Koawin est  ): 21.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+004 
       Octanol/air (Koa) model:  3.44E+008 
   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 = 221.8306 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  6.96E+004
      Log Koc:  4.843 

 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 = 3.412 (BCF = 2585)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.165E+014  hours   (1.319E+013 days)
    Half-Life from Model Lake : 3.453E+015  hours   (1.439E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       3.07e-005       1.16         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

    Click to predict properties on the Chemicalize site


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