ChemSpider 2D Image | Ethyl 5-cyano-6-[(2-methoxybenzyl)amino]-2-phenylnicotinate | C23H21N3O3

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

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID1229952

More details:

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

3-Pyridinecarboxylic acid, 5-cyano-6-[[(2-methoxyphenyl)methyl]amino]-2-phenyl-, ethyl ester [ACD/Index Name]
5-Cyano-6-[(2-méthoxybenzyl)amino]-2-phénylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-cyano-6-[(2-methoxybenzyl)amino]-2-phenylnicotinate [ACD/IUPAC Name]
Ethyl-5-cyan-6-[(2-methoxybenzyl)amino]-2-phenylnicotinat [German] [ACD/IUPAC Name]
477866-14-1 [RN]
ETHYL 5-CYANO-6-((2-METHOXYBENZYL)AMINO)-2-PHENYLNICOTINATE
ethyl 5-cyano-6-{[(2-methoxyphenyl)methyl]amino}-2-phenylpyridine-3-carboxylate
MFCD00793667 [MDL number]

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

Bionet1_002384 [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: 577.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.2±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 108.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2736.84
    ACD/KOC (pH 5.5): 10045.65
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2736.84
    ACD/KOC (pH 7.4): 10045.67
    Polar Surface Area: 84 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 309.1±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.07975
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9160
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6726
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 19.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  5.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8848 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.834E+004
      Log Koc:  4.584 

 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 = 3.264 (BCF = 1838)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.942E+012  hours   (2.893E+011 days)
    Half-Life from Model Lake : 7.573E+013  hours   (3.156E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       2.99e-007       6.44         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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