ChemSpider 2D Image | Benzyl {[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate | C22H20N2O4S

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

  • Molecular FormulaC22H20N2O4S
  • Average mass408.470 Da
  • Monoisotopic mass408.114380 Da
  • ChemSpider ID2374391

More details:

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

{[3-Cyano-4-(2-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétate de benzyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-cyano-1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-6-oxo-2-pyridinyl]thio]-, phenylmethyl ester [ACD/Index Name]
Benzyl {[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate [ACD/IUPAC Name]
Benzyl-{[3-cyan-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[3-Cyano-4-(2-methoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetic acid benzyl ester
312508-07-9 [RN]
benzyl {[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
benzyl 2-((3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)acetate
benzyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
benzyl 2-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1930/0081221 [DBID]
AG-205/12010126 [DBID]
BAS 00865630 [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: 620.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.8±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 110.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1289.68
    ACD/KOC (pH 5.5): 5862.48
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1289.43
    ACD/KOC (pH 7.4): 5861.34
    Polar Surface Area: 114 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 308.9±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  11.97
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.399 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 :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5591
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1892  (months      )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.0778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2849
 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):  4.33E-009 Pa (3.25E-011 mm Hg)
  Log Koa (Koawin est  ): 15.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  692 
       Octanol/air (Koa) model:  1.66E+003 
   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 =  61.4925 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.087 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    :  2.01E+004
      Log Koc:  4.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.315E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.509  days   
  Kb Half-Life at pH 7:      15.093  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.185 (BCF = 15.3)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+012  hours   (4.834E+010 days)
    Half-Life from Model Lake : 1.266E+013  hours   (5.273E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0003          4.14         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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