ChemSpider 2D Image | 2-Methoxyethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydro-3-pyridinecarboxylate | C19H20ClN3O4S

2-Methoxyethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC19H20ClN3O4S
  • Average mass421.898 Da
  • Monoisotopic mass421.086304 Da
  • ChemSpider ID2412522

More details:

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

2-Methoxyethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-[(2-amino-2-oxoethyl)sulfanyl]-4-(2-chlorphenyl)-5-cyan-2-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 6-[(2-amino-2-oxoethyl)thio]-4-(2-chlorophenyl)-5-cyano-1,4-dihydro-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
6-[(2-Amino-2-oxoéthyl)sulfanyl]-4-(2-chlorophényl)-5-cyano-2-méthyl-1,4-dihydro-3-pyridinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 6-((2-amino-2-oxoethyl)thio)-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
2-methoxyethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
2-methoxyethyl 6-[(carbamoylmethyl)sulfanyl]-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
6-Carbamoylmethylsulfanyl-4-(2-chloro-phenyl)-5-cyano-2-methyl-1,4-dihydro-pyridine-3-carboxylic acid 2-methoxy-ethyl ester
799772-90-0 [RN]

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

BAS 11178584 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 603.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.7±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.87
    ACD/KOC (pH 5.5): 959.39
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.87
    ACD/KOC (pH 7.4): 959.39
    Polar Surface Area: 140 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 306.5±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.43E-011 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):  514
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8139e+005 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 :   5.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -16.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0048  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5864
 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):  5.91E-009 Pa (4.43E-011 mm Hg)
  Log Koa (Koawin est  ): 17.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  508 
       Octanol/air (Koa) model:  3.21E+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 = 119.2260 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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    :  2474
      Log Koc:  3.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.34E+015  hours   (9.749E+013 days)
    Half-Life from Model Lake : 2.552E+016  hours   (1.063E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.12e-007       1.36         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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