ChemSpider 2D Image | N-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1-phthalazinamine | C21H16FN3O

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

  • Molecular FormulaC21H16FN3O
  • Average mass345.370 Da
  • Monoisotopic mass345.127747 Da
  • ChemSpider ID1162140

More details:






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

1-Phthalazinamine, N-(4-fluorophenyl)-4-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Fluorophényl)-4-(4-méthoxyphényl)-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1-phthalazinamine [ACD/IUPAC Name]
N-(4-Fluorphenyl)-4-(4-methoxyphenyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
(4-Fluoro-phenyl)-[4-(4-methoxy-phenyl)-phthalazin-1-yl]-amine
442648-82-0 [RN]
4-fluoro-N-[(1Z)-4-(4-methoxyphenyl)phthalazin-1(2H)-ylidene]aniline
AC1LRAIC
AGN-PC-0K4MIZ
AKOS001661853
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013285 [DBID]
ZINC00551933 [DBID]
ZINC01254694 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 546.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1422.24
ACD/KOC (pH 5.5): 5677.65
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2025.75
ACD/KOC (pH 7.4): 8086.87
Polar Surface Area: 47 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 269.5±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.1904
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.898E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3287
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8359  (months      )
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4885
 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):  5.73E-007 Pa (4.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23 
       Octanol/air (Koa) model:  4.33E+003 
   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 =  90.3842 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+005
      Log Koc:  5.013 

 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 = 3.394 (BCF = 2475)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+009  hours   (1.563E+008 days)
    Half-Life from Model Lake : 4.093E+010  hours   (1.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000308        2.84         1000       
   Water     4.83            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  29              1.3e+004     0          
     Persistence Time: 3.95e+003 hr




                    

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