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ChemSpider 2D Image | 2-{[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-methylacetamide | C17H14F3N3O2S

2-{[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-methylacetamide

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID1663299

More details:

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

2-{[3-Cyan-6-(4-methoxyphenyl)-4-(trifluormethyl)-2-pyridinyl]sulfanyl}-N-methylacetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-methylacetamide [ACD/IUPAC Name]
2-{[3-Cyano-6-(4-méthoxyphényl)-4-(trifluorométhyl)-2-pyridinyl]sulfanyl}-N-méthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]thio]-N-methyl- [ACD/Index Name]
2-((3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl)thio)-N-methylacetamide
2-[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-methylacetamide
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]thio}-N-methylacetamide
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-methylacetamide
826999-66-0 [RN]

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

ZINC02872021 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 568.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 90.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.07
    ACD/KOC (pH 5.5): 1538.99
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.07
    ACD/KOC (pH 7.4): 1539.00
    Polar Surface Area: 100 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 273.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  11.01
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.753 mg/L

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

 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]:  1.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4770
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  2.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4988 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.241E+004
      Log Koc:  4.860 

 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 = 1.369 (BCF = 23.36)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+012  hours   (4.671E+010 days)
    Half-Life from Model Lake : 1.223E+013  hours   (5.095E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       6.49e-007       12.5         1000       
   Water     9.62            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

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