ChemSpider 2D Image | Methyl {[4-(4-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate | C15H13BrN2O3S

Methyl {[4-(4-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate

  • Molecular FormulaC15H13BrN2O3S
  • Average mass381.244 Da
  • Monoisotopic mass379.983032 Da
  • ChemSpider ID3532512

More details:

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

{[4-(4-Bromophényl)-3-cyano-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(4-bromophenyl)-3-cyano-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-, methyl ester [ACD/Index Name]
acetic acid, 2-[[4-(4-bromophenyl)-3-cyano-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-, methyl ester
Methyl {[4-(4-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate [ACD/IUPAC Name]
methyl {[4-(4-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
Methyl-{[4-(4-bromphenyl)-3-cyan-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[4-(4-Bromo-phenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetic acid methyl ester
364596-97-4 [RN]
methyl {[4-(4-bromophenyl)-3-cyano-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}acetate
methyl 2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 557.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.33
    ACD/KOC (pH 5.5): 1450.85
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.26
    ACD/KOC (pH 7.4): 1450.36
    Polar Surface Area: 104 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 241.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.23E-009 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):  103.2
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.916E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -11.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2017
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1494  (months      )
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3794
   Biowin6 (MITI Non-Linear Model):   0.1209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1966
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  2.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1407 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.258 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1836
      Log Koc:  3.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.11)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+010  hours   (5.624E+008 days)
    Half-Life from Model Lake : 1.472E+011  hours   (6.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000317        8.37         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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