ChemSpider 2D Image | 5-(3,4-Dimethylphenyl)-8H-phthalazino[1,2-b]quinazolin-8-one | C23H17N3O

5-(3,4-Dimethylphenyl)-8H-phthalazino[1,2-b]quinazolin-8-one

  • Molecular FormulaC23H17N3O
  • Average mass351.401 Da
  • Monoisotopic mass351.137177 Da
  • ChemSpider ID896967

More details:

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

5-(3,4-Diméthylphényl)-8H-phtalazino[1,2-b]quinazolin-8-one [French] [ACD/IUPAC Name]
5-(3,4-Dimethylphenyl)-8H-phthalazino[1,2-b]chinazolin-8-on [German] [ACD/IUPAC Name]
5-(3,4-Dimethylphenyl)-8H-phthalazino[1,2-b]quinazolin-8-one [ACD/IUPAC Name]
8H-Phthalazino[1,2-b]quinazolin-8-one, 5-(3,4-dimethylphenyl)- [ACD/Index Name]
10-(3,4-dimethylphenyl)-13H-5,11,12-triazatetraphen-13-one
379242-03-2 [RN]
5-(3,4-dimethylphenyl)-7-hydrophthalazino[1,2-b]quinazolin-8-one
5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one
AC1LKL68
AGN-PC-0JZRYY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40654092 [DBID]
EU-0013673 [DBID]
ZINC00719324 [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: 568.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.3±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2811.43
    ACD/KOC (pH 5.5): 10240.70
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2811.58
    ACD/KOC (pH 7.4): 10241.28
    Polar Surface Area: 45 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 275.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-011  (Modified Grain method)
    Subcooled liquid VP: 3.72E-009 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):  1.022
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9572
 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):  4.96E-007 Pa (3.72E-009 mm Hg)
  Log Koa (Koawin est  ): 14.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05 
       Octanol/air (Koa) model:  55.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2918 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.911E+006
      Log Koc:  6.281 

 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 = 2.703 (BCF = 504.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.865E+008  hours   (1.61E+007 days)
    Half-Life from Model Lake : 4.216E+009  hours   (1.757E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0069          9.76         1000       
   Water     10.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.44            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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