ChemSpider 2D Image | 4-[({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile | C19H17ClN4OS

4-[({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile

  • Molecular FormulaC19H17ClN4OS
  • Average mass384.883 Da
  • Monoisotopic mass384.081146 Da
  • ChemSpider ID578646

More details:

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

4-[({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile [ACD/IUPAC Name]
4-[({5-[(4-Chlorophénoxy)méthyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)méthyl]benzonitrile [French] [ACD/IUPAC Name]
4-[({5-[(4-Chlorphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[[[5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
4-({[5-(4-chlorophenoxymethyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-({5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}methyl)benzenecarbonitrile
4-[[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzonitrile
4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
848999-99-5 [RN]

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

MLS000083125 [DBID]
SMR000046089 [DBID]
ZINC02448588 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.7±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1619.30
    ACD/KOC (pH 5.5): 6899.67
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1619.37
    ACD/KOC (pH 7.4): 6899.96
    Polar Surface Area: 89 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 299.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.08972
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.983E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8208
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   3.1390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1557
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2199
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3179 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+006
      Log Koc:  6.006 

 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 = 3.232 (BCF = 1708)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.301E+008  hours   (1.375E+007 days)
    Half-Life from Model Lake : 3.601E+009  hours   (1.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00134         12           1000       
   Water     5.73            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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