ChemSpider 2D Image | 2-(4-aminophenyl)-4-methylphthalazin-1-one | C15H13N3O

2-(4-aminophenyl)-4-methylphthalazin-1-one

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID3899142

More details:

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

1(2H)-Phthalazinone, 2-(4-aminophenyl)-4-methyl- [ACD/Index Name]
101101-73-9 [RN]
2-(4-Aminophényl)-4-méthyl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-(4-Aminophenyl)-4-methyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-(4-Aminophenyl)-4-methyl-1(2H)-phthalazinone [ACD/IUPAC Name]
2-(4-aminophenyl)-4-methyl-1,2-dihydrophthalazin-1-one
2-(4-aminophenyl)-4-methylphthalazin-1(2H)-one
2-(4-aminophenyl)-4-methylphthalazin-1-one
2-(4-Amino-phenyl)-4-methyl-2 H -phthalazin-1-one
2-(4-Amino-phenyl)-4-methyl-2H-phthalazin-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08944380 [DBID]
MFCD06408353 [DBID]
ZINC04245435 [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: 478.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.3±29.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.47
    ACD/KOC (pH 5.5): 168.70
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.54
    ACD/KOC (pH 7.4): 187.78
    Polar Surface Area: 59 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 197.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-007 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):  35.26
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3942
   Biowin2 (Non-Linear Model)     :   0.0782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2847
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3951 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3307
      Log Koc:  3.519 

 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 = 1.842 (BCF = 69.53)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+008  hours   (7.38E+006 days)
    Half-Life from Model Lake : 1.932E+009  hours   (8.051E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000108        4.25         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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