ChemSpider 2D Image | 2-{[4-(3-Bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide | C20H16BrN3O2S

2-{[4-(3-Bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide

  • Molecular FormulaC20H16BrN3O2S
  • Average mass442.329 Da
  • Monoisotopic mass441.014648 Da
  • ChemSpider ID3061506

More details:

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

2-{[4-(3-Bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[4-(3-Bromophényl)-3-cyano-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
2-{[4-(3-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-phenylacetamide
2-{[4-(3-Bromphenyl)-3-cyan-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(3-bromophenyl)-3-cyano-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-phenyl- [ACD/Index Name]
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
2-[4-(3-Bromo-phenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-N-phenyl-acetamide
487025-81-0 [RN]

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

IFLab1_004653 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 701.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.2±32.9 °C
    Index of Refraction: 1.691
    Molar Refractivity: 109.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1053.63
    ACD/KOC (pH 5.5): 5072.68
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1053.44
    ACD/KOC (pH 7.4): 5071.79
    Polar Surface Area: 107 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 285.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-016  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  10.31
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.5 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 :   4.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3367
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8420  (months      )
   Biowin4 (Primary Survey Model) :   3.3381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0212
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1157
 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):  8.04E-011 Pa (6.03E-013 mm Hg)
  Log Koa (Koawin est  ): 14.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+004 
       Octanol/air (Koa) model:  242 
   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 =  46.9801 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 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    :  2.105E+004
      Log Koc:  4.323 

 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 = 1.052 (BCF = 11.28)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.603E+011  hours   (1.085E+010 days)
    Half-Life from Model Lake :  2.84E+012  hours   (1.183E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0575          5.4          1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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