ChemSpider 2D Image | 4-(4-Anilino-3-nitrophenyl)-2-methyl-1(2H)-phthalazinone | C21H16N4O3

4-(4-Anilino-3-nitrophenyl)-2-methyl-1(2H)-phthalazinone

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID2211772

More details:

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

1(2H)-Phthalazinone, 2-methyl-4-[3-nitro-4-(phenylamino)phenyl]- [ACD/Index Name]
4-(4-Anilino-3-nitrophényl)-2-méthyl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Anilino-3-nitrophenyl)-2-methyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Anilino-3-nitrophenyl)-2-methyl-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Anilino-3-nitrophenyl)-2-methylphthalazin-1(2H)-one
2-methyl-4-[3-nitro-4-(phenylamino)phenyl]phthalazin-1(2H)-one
2-METHYL-4-[3-NITRO-4-(PHENYLAMINO)PHENYL]PHTHALAZIN-1-ONE
4-(4-anilino-3-nitrophenyl)-2-methylphthalazin-1-one
684235-20-9 [RN]

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

ZINC04949331 [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: 559.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 861.03
    ACD/KOC (pH 5.5): 4390.21
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 861.03
    ACD/KOC (pH 7.4): 4390.21
    Polar Surface Area: 91 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 278.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-010 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):  2.862
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1596
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6420
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6624
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 16.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  5.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0019 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.233E+005
      Log Koc:  5.091 

 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 = 2.185 (BCF = 153)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+011  hours   (7.265E+009 days)
    Half-Life from Model Lake : 1.902E+012  hours   (7.925E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       7.16e-005       1.37         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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