ChemSpider 2D Image | N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C22H22ClF3N4O2S

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

  • Molecular FormulaC22H22ClF3N4O2S
  • Average mass498.949 Da
  • Monoisotopic mass498.110413 Da
  • ChemSpider ID1636561

More details:

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

Acetamide, N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-[[4-(1-methylethyl)phenoxy]methyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-[2-Chlor-5-(trifluormethyl)phenyl]-2-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluorométhyl)phényl]-2-({5-[(4-isopropylphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
692776-08-2 [RN]
N-(2-Chloro-5-trifluoromethyl-phenyl)-2-[5-(4-isopropyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

ZINC02835513 [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: 1.593
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17955.03
    ACD/KOC (pH 5.5): 38612.64
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17953.99
    ACD/KOC (pH 7.4): 38610.39
    Polar Surface Area: 94 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 364.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.01508
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -12.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2039
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1898  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9255
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  3.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0978 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 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    :  4.522E+006
      Log Koc:  6.655 

 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 = 3.523 (BCF = 3332)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+011  hours   (1.145E+010 days)
    Half-Life from Model Lake : 2.997E+012  hours   (1.249E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       8.75e-005       6.4          1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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