Found 729 results

Search term: MF = 'C_{20}H_{19}N_{3}OS_{2}'
ChemSpider 2D Image | 5-Cyano-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide | C20H19N3OS2

5-Cyano-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide

  • Molecular FormulaC20H19N3OS2
  • Average mass381.514 Da
  • Monoisotopic mass381.096954 Da
  • ChemSpider ID2117871

More details:

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

3-Pyridinecarboxamide, 5-cyano-1,4-dihydro-2-methyl-N-(2-methylphenyl)-6-(methylthio)-4-(2-thienyl)- [ACD/Index Name]
5-Cyan-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(2-thienyl)-1,4-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
5-Cyano-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
5-Cyano-2-méthyl-N-(2-méthylphényl)-6-(méthylsulfanyl)-4-(2-thiényl)-1,4-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
5-Cyano-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(2-thienyl)-1,4-dihydropyridine-3-carboxamide
277756-65-7 [RN]
5-Cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydro-pyridine-3-carboxylic acid o-tolylamide
5-cyano-2-methyl-N-(2-methylphenyl)-6-(methylsulfanyl)-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxamide
5-cyano-2-methyl-N-(2-methylphenyl)-6-(methylthio)-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide
5-cyano-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37018129 [DBID]
BAS 00635049 [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: 601.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.4±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 108.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1003.63
    ACD/KOC (pH 5.5): 4899.19
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1003.66
    ACD/KOC (pH 7.4): 4899.32
    Polar Surface Area: 118 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 290.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  13.21
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.194E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3462
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0942  (months      )
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1012
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8348
 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):  8.21E-009 Pa (6.16E-011 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  377 
   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 = 176.5350 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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    :  5.546E+004
      Log Koc:  4.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.297 (BCF = 19.79)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+011  hours   (7.685E+009 days)
    Half-Life from Model Lake : 2.012E+012  hours   (8.384E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00087         1.04         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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