ChemSpider 2D Image | Methyl 5-cyano-4-(2-ethoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate | C26H27N3O5S

Methyl 5-cyano-4-(2-ethoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID3283182

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

3-Pyridinecarboxylic acid, 5-cyano-4-(2-ethoxyphenyl)-1,4-dihydro-6-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-2-methyl-, methyl ester [ACD/Index Name]
5-Cyano-4-(2-éthoxyphényl)-6-({2-[(4-méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-2-méthyl-1,4-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-cyano-4-(2-ethoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl-5-cyan-4-(2-ethoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
442557-61-1 [RN]
5-Cyano-4-(2-ethoxy-phenyl)-6-[(4-methoxy-phenylcarbamoyl)-methylsulfanyl]-2-methyl-1,4-dihydro-pyridine-3-carboxylic acid methyl ester
methyl 5-cyano-4-(2-ethoxyphenyl)-6-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 5-cyano-4-(2-ethoxyphenyl)-6-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 5-cyano-4-(2-ethoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 5-cyano-4-(2-ethoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/41827281 [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: 688.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.0±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 133.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1132.85
    ACD/KOC (pH 5.5): 5342.78
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1132.92
    ACD/KOC (pH 7.4): 5343.10
    Polar Surface Area: 135 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 379.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 2.42E-013 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):  1.214
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -17.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6762
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3660
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1377
 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):  3.23E-011 Pa (2.42E-013 mm Hg)
  Log Koa (Koawin est  ): 20.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+004 
       Octanol/air (Koa) model:  5.04E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2470 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   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    :  1.786E+004
      Log Koc:  4.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.596 (BCF = 39.48)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+016  hours   (4.754E+014 days)
    Half-Life from Model Lake : 1.245E+017  hours   (5.186E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.94e-006       1.17         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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