ChemSpider 2D Image | 4-({[4-(2-Furylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile | C22H18N4OS

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

  • Molecular FormulaC22H18N4OS
  • Average mass386.470 Da
  • Monoisotopic mass386.120117 Da
  • ChemSpider ID1537543

More details:

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

4-({[4-(2-Furylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitril [German] [ACD/IUPAC Name]
4-({[4-(2-Furylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile [ACD/IUPAC Name]
4-({[4-(2-Furylméthyl)-5-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[[4-(2-furanylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
4-({[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-(4-Furan-2-ylmethyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
4-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
4-{[4-(2-furylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-ylthio]methyl}benzenecarbonitrile
848922-82-7 [RN]

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

MLS000558616 [DBID]
SMR000149132 [DBID]
ZINC02443078 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 634.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.7±34.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3917.36
    ACD/KOC (pH 5.5): 12985.33
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3917.56
    ACD/KOC (pH 7.4): 12985.96
    Polar Surface Area: 93 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 309.7±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.03519
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1879  (months      )
   Biowin4 (Primary Survey Model) :   3.1564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6001
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7901 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.58E+007
      Log Koc:  7.199 

 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 = 3.590 (BCF = 3892)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+008  hours   (9.478E+006 days)
    Half-Life from Model Lake : 2.481E+009  hours   (1.034E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00962         2.16         1000       
   Water     4.13            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

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