ChemSpider 2D Image | 4-methyl-2-(8-quinolinyl)-1-phthalazinone | C18H13N3O

4-methyl-2-(8-quinolinyl)-1-phthalazinone

  • Molecular FormulaC18H13N3O
  • Average mass287.315 Da
  • Monoisotopic mass287.105865 Da
  • ChemSpider ID1223145

More details:

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

1(2H)-Phthalazinone, 4-methyl-2-(8-quinolinyl)- [ACD/Index Name]
2-(8-Chinolinyl)-4-methyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-Méthyl-2-(8-quinoléinyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-Methyl-2-(8-quinolinyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-methyl-2-(8-quinolinyl)-1-phthalazinone
479577-82-7 [RN]
4-methyl-2-(quinolin-8-yl)-1,2-dihydrophthalazin-1-one
4-methyl-2-(quinolin-8-yl)phthalazin-1-one
MFCD03305484 [MDL number]

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

MLS000541313 [DBID]
SMR000126171 [DBID]
ZINC01395153 [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: 498.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±26.5 °C
Index of Refraction: 1.691
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.10
ACD/KOC (pH 5.5): 735.17
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.55
ACD/KOC (pH 7.4): 739.82
Polar Surface Area: 46 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 224.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.13E-008 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):  0.5612
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -10.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.2552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0601
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1978
 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):  1.22E-005 Pa (9.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9515 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+005
      Log Koc:  5.142 

 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 = 3.279 (BCF = 1903)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.223E+008  hours   (2.176E+007 days)
    Half-Life from Model Lake : 5.698E+009  hours   (2.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000152        3.29         1000       
   Water     7.27            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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