ChemSpider 2D Image | 2-{[4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide | C19H18F3N5OS

2-{[4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC19H18F3N5OS
  • Average mass421.439 Da
  • Monoisotopic mass421.118408 Da
  • ChemSpider ID869118

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

2-{[4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-{[4-Propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-propyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-Propyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-trifluoromethyl-phenyl)-acetamide
2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
2-{[4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
626210-06-8 [RN]
AC1LJSA7
AGN-PC-0JZ9H4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41733281 [DBID]
BAS 05938066 [DBID]
ZINC00664149 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 330.96
    ACD/KOC (pH 5.5): 2214.35
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 330.99
    ACD/KOC (pH 7.4): 2214.57
    Polar Surface Area: 98 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 307.4±7.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.37E-010 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):  1.511
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.367E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0821
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4865  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1442
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 18.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  2.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5506 E-12 cm3/molecule-sec
      Half-Life =     1.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.604E+006
      Log Koc:  6.416 

 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 = 2.161 (BCF = 145)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.772E+012  hours   (4.072E+011 days)
    Half-Life from Model Lake : 1.066E+014  hours   (4.442E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.78e-007       24.3         1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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