ChemSpider 2D Image | 2-[(3-Cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide | C17H17N3OS

2-[(3-Cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID617022

More details:

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

2-[(3-Cyan-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(3-Cyano-4,5,6-triméthyl-2-pyridinyl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-N-phenylacetamide
Acetamide, 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)thio]-N-phenyl- [ACD/Index Name]
2-(3-cyano-4,5,6-trimethyl(2-pyridylthio))-N-phenylacetamide
2-(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl-N-phenylacetamide
2-(3-Cyano-4,5,6-trimethyl-pyridin-2-ylsulfanyl)-N-phenyl-acetamide
313519-30-1 [RN]

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

A2915/0122860 [DBID]
AE-848/33206063 [DBID]
ZINC00095086 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.90
    ACD/KOC (pH 5.5): 1226.03
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.90
    ACD/KOC (pH 7.4): 1226.06
    Polar Surface Area: 91 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 251.9±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  8.417
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.969 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2540
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9577  (months      )
   Biowin4 (Primary Survey Model) :   3.3192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4390
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8073 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8105
      Log Koc:  3.909 

 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 = 1.854 (BCF = 71.38)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+011  hours   (4.948E+009 days)
    Half-Life from Model Lake : 1.296E+012  hours   (5.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.64e-006       11.8         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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