ChemSpider 2D Image | 4-(4-Chlorophenyl)-N-(3,4-dichlorophenyl)-1-phthalazinamine | C20H12Cl3N3

4-(4-Chlorophenyl)-N-(3,4-dichlorophenyl)-1-phthalazinamine

  • Molecular FormulaC20H12Cl3N3
  • Average mass400.688 Da
  • Monoisotopic mass399.009674 Da
  • ChemSpider ID1300151

More details:

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

1-Phthalazinamine, 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)- [ACD/Index Name]
4-(4-Chlorophényl)-N-(3,4-dichlorophényl)-1-phtalazinamine [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-N-(3,4-dichlorophenyl)-1-phthalazinamine [ACD/IUPAC Name]
4-(4-Chlorophenyl)-N-(3,4-dichlorophenyl)phthalazin-1-amine
4-(4-Chlorphenyl)-N-(3,4-dichlorphenyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
3,4-dichloro-N-[(1Z)-4-(4-chlorophenyl)phthalazin-1(2H)-ylidene]aniline
374609-73-1 [RN]

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

ZINC02288400 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.7±30.1 °C
    Index of Refraction: 1.715
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.85
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 43521.26
    ACD/KOC (pH 5.5): 71733.57
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 45749.22
    ACD/KOC (pH 7.4): 75405.79
    Polar Surface Area: 38 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 277.2±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.003393
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6652  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5287
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6983
 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):  7.19E-008 Pa (5.39E-010 mm Hg)
  Log Koa (Koawin est  ): 17.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  3.27E+004 
   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 =  51.0118 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.878E+005
      Log Koc:  5.589 

 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 = 4.666 (BCF = 4.633e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.854E+008  hours   (2.856E+007 days)
    Half-Life from Model Lake : 7.477E+009  hours   (3.115E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00342         5.03         1000       
   Water     0.694           4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  47.8            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

    Click to predict properties on the Chemicalize site


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