ChemSpider 2D Image | N-(4-Fluorophenyl)-4-(4-methylphenyl)-1-phthalazinamine | C21H16FN3

N-(4-Fluorophenyl)-4-(4-methylphenyl)-1-phthalazinamine

  • Molecular FormulaC21H16FN3
  • Average mass329.370 Da
  • Monoisotopic mass329.132813 Da
  • ChemSpider ID1173662

More details:

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

1-Phthalazinamine, N-(4-fluorophenyl)-4-(4-methylphenyl)- [ACD/Index Name]
benzenamine, 4-fluoro-N-[(1Z)-4-(4-methylphenyl)-1(2H)-phthalazinylidene]-
N-(4-Fluorophényl)-4-(4-méthylphényl)-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(4-Fluorophenyl)-4-(4-methylphenyl)-1-phthalazinamine [ACD/IUPAC Name]
N-(4-fluorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
N-(4-Fluorphenyl)-4-(4-methylphenyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
(4-Fluoro-phenyl)-(4-p-tolyl-phthalazin-1-yl)-amine
443730-61-8 [RN]
4-fluoro-N-[(1Z)-4-(4-methylphenyl)phthalazin-1(2H)-ylidene]aniline

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

ZINC00472981 [DBID]
ZINC01293978 [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: 525.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±30.1 °C
    Index of Refraction: 1.681
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4297.45
    ACD/KOC (pH 5.5): 12642.73
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5932.82
    ACD/KOC (pH 7.4): 17453.84
    Polar Surface Area: 38 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 261.8±3.0 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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-011  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  0.09491
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -9.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3983
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8545  (months      )
   Biowin4 (Primary Survey Model) :   3.2091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2680
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9587
 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):  1.16E-006 Pa (8.73E-009 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  670 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.4806 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.345E+005
      Log Koc:  5.370 

 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 = 3.753 (BCF = 5659)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+008  hours   (8.199E+006 days)
    Half-Life from Model Lake : 2.147E+009  hours   (8.944E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00214         3.27         1000       
   Water     3.06            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

    Click to predict properties on the Chemicalize site


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