ChemSpider 2D Image | Ethyl 6-[(3-chlorobenzyl)amino]-5-cyano-2-phenylnicotinate | C22H18ClN3O2

Ethyl 6-[(3-chlorobenzyl)amino]-5-cyano-2-phenylnicotinate

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID1229953

More details:

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

3-Pyridinecarboxylic acid, 6-[[(3-chlorophenyl)methyl]amino]-5-cyano-2-phenyl-, ethyl ester [ACD/Index Name]
6-[(3-Chlorobenzyl)amino]-5-cyano-2-phénylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-[(3-chlorobenzyl)amino]-5-cyano-2-phenylnicotinate [ACD/IUPAC Name]
Ethyl-6-[(3-chlorbenzyl)amino]-5-cyan-2-phenylnicotinat [German] [ACD/IUPAC Name]
477866-15-2 [RN]
ethyl 6-{[(3-chlorophenyl)methyl]amino}-5-cyano-2-phenylpyridine-3-carboxylate
MFCD00793668 [MDL number]

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

Bionet1_002386 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 579.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.1±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8959.61
    ACD/KOC (pH 5.5): 23476.75
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8959.62
    ACD/KOC (pH 7.4): 23476.80
    Polar Surface Area: 75 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 298.2±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) =  5.71
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  534.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.43E-011  (Modified Grain method)
        Subcooled liquid VP: 3.73E-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):  0.02473
           log Kow used: 5.71 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.31154 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.066E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.71  (KowWin est)
      Log Kaw used:  -13.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.780
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5995
       Biowin2 (Non-Linear Model)     :   0.9173
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8573  (months      )
       Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1470
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1719
     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):  4.97E-007 Pa (3.73E-009 mm Hg)
      Log Koa (Koawin est  ): 18.780
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.03 
           Octanol/air (Koa) model:  1.48E+006 
       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 =  16.2648 E-12 cm3/molecule-sec
          Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.891 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.546E+004
          Log Koc:  4.932 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.698 (BCF = 4993)
           log Kow used: 5.71 (estimated)
     Volatilization from Water:
        Henry LC:  2.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.572E+011  hours   (2.322E+010 days)
        Half-Life from Model Lake : 6.079E+012  hours   (2.533E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              90.42  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.66  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       2.18e-006       15.8         1000       
       Water     3.25            1.44e+003    1000       
       Soil      56              2.88e+003    1000       
       Sediment  40.8            1.3e+004     0          
         Persistence Time: 4.7e+003 hr

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