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Search term: MF = 'C_{22}H_{20}ClN_{3}O_{3}S'
ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-2-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide | C22H20ClN3O3S

N-(3-Chloro-2-methylphenyl)-2-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide

  • Molecular FormulaC22H20ClN3O3S
  • Average mass441.931 Da
  • Monoisotopic mass441.091400 Da
  • ChemSpider ID4390425

More details:

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

Acetamide, N-(3-chloro-2-methylphenyl)-2-[[3-cyano-1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-6-oxo-2-pyridinyl]thio]- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2-{[3-cyan-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2-{[3-cyano-4-(2-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(3-Chloro-2-methyl-phenyl)-2-[3-cyano-4-(2-methoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetamide
N-(3-chloro-2-methylphenyl)-2-{[3-cyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 685.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.6±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3068.51
ACD/KOC (pH 5.5): 10902.78
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3067.86
ACD/KOC (pH 7.4): 10900.47
Polar Surface Area: 117 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 320.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  14.79
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.515 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 :   5.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3233
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6173  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0825
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8187
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 15.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  1.29E+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 =  69.2018 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 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    :  1.566E+004
      Log Koc:  4.195 

 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 = 0.913 (BCF = 8.186)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.144E+012  hours   (8.935E+010 days)
    Half-Life from Model Lake : 2.339E+013  hours   (9.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0236          3.68         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 2.72e+003 hr

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