ChemSpider 2D Image | 3-[(4-Chlorobenzyl)amino]-6-phenyl-4-pyridazinecarbonitrile | C18H13ClN4

3-[(4-Chlorobenzyl)amino]-6-phenyl-4-pyridazinecarbonitrile

  • Molecular FormulaC18H13ClN4
  • Average mass320.776 Da
  • Monoisotopic mass320.082886 Da
  • ChemSpider ID4914715

More details:

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

3-[(4-Chlorbenzyl)amino]-6-phenyl-4-pyridazincarbonitril [German] [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-6-phenyl-4-pyridazinecarbonitrile [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-6-phényl-4-pyridazinecarbonitrile [French] [ACD/IUPAC Name]
4-Pyridazinecarbonitrile, 3-[[(4-chlorophenyl)methyl]amino]-6-phenyl- [ACD/Index Name]
3-((4-chlorobenzyl)amino)-6-phenylpyridazine-4-carbonitrile
3-{[(4-chlorophenyl)methyl]amino}-6-phenylpyridazine-4-carbonitrile
338752-72-0 [RN]
MFCD00974821 [MDL number]

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

ZINC01390989 [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: 570.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1785.81
    ACD/KOC (pH 5.5): 7400.34
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1785.92
    ACD/KOC (pH 7.4): 7400.83
    Polar Surface Area: 62 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 240.1±5.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  0.9882
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6137
   Biowin2 (Non-Linear Model)     :   0.7260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0884  (months      )
   Biowin4 (Primary Survey Model) :   3.0509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2956
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5875
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9387 E-12 cm3/molecule-sec
      Half-Life =     0.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 2.642 (BCF = 439)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+010  hours   (4.422E+008 days)
    Half-Life from Model Lake : 1.158E+011  hours   (4.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       5.65e-005       19.8         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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