ChemSpider 2D Image | N-(4-Ethylphenyl)-2-(2-pyridinylsulfanyl)acetamide | C15H16N2OS

N-(4-Ethylphenyl)-2-(2-pyridinylsulfanyl)acetamide

  • Molecular FormulaC15H16N2OS
  • Average mass272.365 Da
  • Monoisotopic mass272.098328 Da
  • ChemSpider ID595915

More details:

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

Acetamide, N-(4-ethylphenyl)-2-(2-pyridinylthio)- [ACD/Index Name]
N-(4-Ethylphenyl)-2-(2-pyridinylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-2-(2-pyridinylsulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Éthylphényl)-2-(2-pyridinylsulfanyl)acétamide [French] [ACD/IUPAC Name]
300863-55-2 [RN]
5792-16-5 [RN]
MFCD00689800
N-(4-ethylphenyl)-2-(2-pyridinylthio)acetamide
N-(4-ethylphenyl)-2-(2-pyridylthio)acetamide
N-(4-ethylphenyl)-2-(pyridin-2-ylsulfanyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0731/0034114 [DBID]
BAS 05949513 [DBID]
BIM-0033343.P001 [DBID]
CBMicro_033497 [DBID]
ZINC00050421 [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: 485.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.5±25.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 79.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.23
    ACD/KOC (pH 5.5): 1072.52
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.29
    ACD/KOC (pH 7.4): 1073.13
    Polar Surface Area: 67 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 227.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-007 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):  35.05
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.333E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.6838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0295
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0778 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9269
      Log Koc:  3.967 

 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 = 1.738 (BCF = 54.66)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.84E+008  hours   (4.1E+007 days)
    Half-Life from Model Lake : 1.073E+010  hours   (4.473E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       2.65e-005       10.7         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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