ChemSpider 2D Image | acetamide, 2-[[4-(2-chlorophenyl)-3-cyano-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]- | C14H12ClN3O2S

acetamide, 2-[[4-(2-chlorophenyl)-3-cyano-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-

  • Molecular FormulaC14H12ClN3O2S
  • Average mass321.782 Da
  • Monoisotopic mass321.033875 Da
  • ChemSpider ID2117925

More details:

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

2-{[4-(2-Chlorophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[4-(2-Chlorophényl)-3-cyano-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-{[4-(2-Chlorophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
2-{[4-(2-Chlorphenyl)-3-cyan-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(2-chlorophenyl)-3-cyano-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]- [ACD/Index Name]
acetamide, 2-[[4-(2-chlorophenyl)-3-cyano-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-
2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}acetamide
2-{[4-(2-chlorophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]thio}acetamide
310454-21-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01235256 [DBID]
IFLab1_000427 [DBID]
MLS000100597 [DBID]
SMR000015505 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 605.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.2±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.91
    ACD/KOC (pH 5.5): 240.83
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.91
    ACD/KOC (pH 7.4): 240.76
    Polar Surface Area: 121 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 220.4±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  383.6
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4553e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.982E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1939
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0158  (months      )
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2590
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 11.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3021 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  3051
      Log Koc:  3.485 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.605E+010  hours   (2.752E+009 days)
    Half-Life from Model Lake : 7.206E+011  hours   (3.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00169         7.16         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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