ChemSpider 2D Image | Methyl 5-cyano-4-(4-isopropylphenyl)-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate | C26H27N3O4S

Methyl 5-cyano-4-(4-isopropylphenyl)-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC26H27N3O4S
  • Average mass477.575 Da
  • Monoisotopic mass477.172241 Da
  • ChemSpider ID2932049

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

3-Pyridinecarboxylic acid, 5-cyano-1,2,3,4-tetrahydro-4-[4-(1-methylethyl)phenyl]-6-[[2-[(2-methylphenyl)amino]-2-oxoethyl]thio]-2-oxo-, methyl ester [ACD/Index Name]
5-Cyano-4-(4-isopropylphényl)-6-({2-[(2-méthylphényl)amino]-2-oxoéthyl}sulfanyl)-2-oxo-1,2,3,4-tétrahydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-cyano-4-(4-isopropylphenyl)-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl 5-cyano-4-(4-isopropylphenyl)-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
Methyl-5-cyan-4-(4-isopropylphenyl)-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
369394-16-1 [RN]
5-Cyano-4-(4-isopropyl-phenyl)-2-oxo-6-(o-tolylcarbamoyl-methylsulfanyl)-1,2,3,4-tetrahydro-pyridine-3-carboxylic acid methyl ester
methyl 5-cyano-2-hydroxy-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4-[4-(propan-2-yl)phenyl]-3,4-dihydropyridine-3-carboxylate
methyl 5-cyano-4-(4-isopropylphenyl)-2-oxo-6-((2-oxo-2-(o-tolylamino)ethyl)thio)-1,2,3,4-tetrahydropyridine-3-carboxylate
methyl 5-cyano-6-({[(2-methylphenyl)carbamoyl]methyl}sulfanyl)-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_009384 [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: 700.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 377.2±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 131.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7506.17
    ACD/KOC (pH 5.5): 20680.63
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7286.32
    ACD/KOC (pH 7.4): 20074.92
    Polar Surface Area: 134 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 372.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-018  (Modified Grain method)
    Subcooled liquid VP: 2.05E-014 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):  5.962
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.718E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -14.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5857
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8686  (months      )
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5990
 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):  2.73E-012 Pa (2.05E-014 mm Hg)
  Log Koa (Koawin est  ): 16.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  1.93E+004 
   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 =  54.7605 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  3.144E+004
      Log Koc:  4.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.065 (BCF = 11.62)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+013  hours   (8.797E+011 days)
    Half-Life from Model Lake : 2.303E+014  hours   (9.597E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0321          4.64         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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