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ChemSpider 2D Image | 2-{[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl}-N-(2,3,4-trifluorophenyl)acetamide | C17H14F3N3O2S

2-{[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl}-N-(2,3,4-trifluorophenyl)acetamide

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID1020162

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

2-{[3-Cyan-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl}-N-(2,3,4-trifluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl}-N-(2,3,4-trifluorophenyl)acetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(méthoxyméthyl)-6-méthyl-2-pyridinyl]sulfanyl}-N-(2,3,4-trifluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]thio]-N-(2,3,4-trifluorophenyl)- [ACD/Index Name]
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-(2,3,4-trifluoro-phenyl)-acetamide
2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(2,3,4-trifluorophenyl)acetamide
662162-50-7 [RN]
AC1LNY9B
AGN-PC-0K229G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42193031 [DBID]
ZINC00983267 [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: 517.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.5±30.1 °C
    Index of Refraction: 1.582
    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: 3.05
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.14
    ACD/KOC (pH 5.5): 1884.28
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.13
    ACD/KOC (pH 7.4): 1877.08
    Polar Surface Area: 100 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 272.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  39.14
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7941
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7013  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0670
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  4.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6311 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4208
      Log Koc:  3.624 

 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 = 0.872 (BCF = 7.444)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.778E+012  hours   (3.241E+011 days)
    Half-Life from Model Lake : 8.485E+013  hours   (3.535E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       7.03e-008       15.4         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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