Found 178 results

Search term: MF = 'C_{23}H_{19}ClFN_{3}O_{3}S'
ChemSpider 2D Image | Methyl 6-({2-[(2-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate | C23H19ClFN3O3S

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

  • Molecular FormulaC23H19ClFN3O3S
  • Average mass471.932 Da
  • Monoisotopic mass471.081970 Da
  • ChemSpider ID3288234

More details:

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

3-Pyridinecarboxylic acid, 6-[[2-[(2-chlorophenyl)amino]-2-oxoethyl]thio]-5-cyano-4-(2-fluorophenyl)-1,4-dihydro-2-methyl-, methyl ester [ACD/Index Name]
6-({2-[(2-Chlorophényl)amino]-2-oxoéthyl}sulfanyl)-5-cyano-4-(2-fluorophényl)-2-méthyl-1,4-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-({2-[(2-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl-6-({2-[(2-chlorphenyl)amino]-2-oxoethyl}sulfanyl)-5-cyan-4-(2-fluorphenyl)-2-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
442557-59-7 [RN]
6-[(2-Chloro-phenylcarbamoyl)-methylsulfanyl]-5-cyano-4-(2-fluoro-phenyl)-2-methyl-1,4-dihydro-pyridine-3-carboxylic acid methyl ester
methyl 6-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 6-({[(2-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 6-({2-[(2-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
methyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 121.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1812.62
    ACD/KOC (pH 5.5): 7479.84
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1812.62
    ACD/KOC (pH 7.4): 7479.84
    Polar Surface Area: 117 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 335.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-015  (Modified Grain method)
    Subcooled liquid VP: 3.35E-012 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):  3.463
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.62 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 :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.338E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4303
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0132
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7629
 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):  4.47E-010 Pa (3.35E-012 mm Hg)
  Log Koa (Koawin est  ): 17.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+003 
       Octanol/air (Koa) model:  1.15E+005 
   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 = 112.6819 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 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    :  5.119E+004
      Log Koc:  4.709 

 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 = 1.310 (BCF = 20.44)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.971E+013  hours   (2.488E+012 days)
    Half-Life from Model Lake : 6.514E+014  hours   (2.714E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.06e-005       1.41         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.12e+003 hr

    Click to predict properties on the Chemicalize site


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