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

Molecular FormulaC₂₇H₂₉N₃O₄S
Average mass491.602 Da
Monoisotopic mass491.187866 Da
ChemSpider ID2214453

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Names and Synonyms

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

3-Pyridinecarboxylic acid, 5-cyano-6-[[2-[(3,4-dimethylphenyl)amino]-2-oxoethyl]thio]-4-(2-ethoxyphenyl)-1,4-dihydro-2-methyl-, methyl ester [ACD/Index Name]

5-Cyano-6-({2-[(3,4-diméthylphényl)amino]-2-oxoéthyl}sulfanyl)-4-(2-éthoxyphényl)-2-méthyl-1,4-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]

Methyl 5-cyano-6-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]

Methyl-5-cyan-6-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]

442557-60-0 [RN]

5-Cyano-6-[(3,4-dimethyl-phenylcarbamoyl)-methylsulfanyl]-4-(2-ethoxy-phenyl)-2-methyl-1,4-dihydro-pyridine-3-carboxylic acid methyl ester

methyl 5-cyano-6-((2-((3,4-dimethylphenyl)amino)-2-oxoethyl)thio)-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-({[(3,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

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

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	671.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	98.6±3.0 kJ/mol
Flash Point:	359.7±31.5 °C
Index of Refraction:	1.620
Molar Refractivity:	136.7±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	4.95
ACD/LogD (pH 5.5):	5.04
ACD/BCF (pH 5.5):	4012.84
ACD/KOC (pH 5.5):	13211.09
ACD/LogD (pH 7.4):	5.04
ACD/BCF (pH 7.4):	4013.02
ACD/KOC (pH 7.4):	13211.69
Polar Surface Area:	126 Å²
Polarizability:	54.2±0.5 10^-24cm³
Surface Tension:	57.5±5.0 dyne/cm
Molar Volume:	389.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-016  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.1703
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8003 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 :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.369E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6546
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8582  (months      )
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8843
 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):  3.32E-011 Pa (2.49E-013 mm Hg)
  Log Koa (Koawin est  ): 20.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+004 
       Octanol/air (Koa) model:  2.55E+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 = 178.1759 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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    :  6.72E+004
      Log Koc:  4.827 

 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 = 2.377 (BCF = 238.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+014  hours   (2.302E+013 days)
    Half-Life from Model Lake : 6.026E+015  hours   (2.511E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       9.02e-005       1.04         1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site

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

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