ChemSpider 2D Image | 2-{[5-Acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide | C25H24ClN3O3S

2-{[5-Acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC25H24ClN3O3S
  • Average mass481.994 Da
  • Monoisotopic mass481.122681 Da
  • ChemSpider ID2396328

More details:

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

2-{[5-Acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[5-Acétyl-4-(2-chlorophényl)-3-cyano-6-méthyl-1,4-dihydro-2-pyridinyl]sulfanyl}-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
2-{[5-Acetyl-4-(2-chlorphenyl)-3-cyan-6-methyl-1,4-dihydro-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-1,4-dihydro-6-methyl-2-pyridinyl]thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
2-((5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
2-[[5-ACETYL-4-(2-CHLOROPHENYL)-3-CYANO-6-METHYL-1,4-DIHYDROPYRIDIN-2-YL]SULFANYL]-N-(4-ETHOXYPHENYL)ACETAMIDE
2-[5-Acetyl-4-(2-chloro-phenyl)-3-cyano-6-methyl-1,4-dihydro-pyridin-2-ylsulfanyl]-N-(4-ethoxy-phenyl)-acetamide
376370-61-5 [RN]
MFCD02242158

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

BAS 02876486 [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: 688.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.1±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 130.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3651.69
    ACD/KOC (pH 5.5): 12348.61
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3651.95
    ACD/KOC (pH 7.4): 12349.48
    Polar Surface Area: 117 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 362.6±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  0.8907
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -16.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2000
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0150
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2022
 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):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (Koawin est  ): 20.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       Octanol/air (Koa) model:  2.52E+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 = 161.3750 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.020000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.374 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    :  3.992E+004
      Log Koc:  4.601 

 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 = 1.784 (BCF = 60.86)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+015  hours   (1.322E+014 days)
    Half-Life from Model Lake : 3.462E+016  hours   (1.443E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.83e-006       0.737        1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.292           3.89e+004    0          
     Persistence Time: 7.08e+003 hr

    Click to predict properties on the Chemicalize site


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