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Search term: MF = 'C_{22}H_{20}N_{4}OS_{2}'
ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C22H20N4OS2

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

  • Molecular FormulaC22H20N4OS2
  • Average mass420.550 Da
  • Monoisotopic mass420.107849 Da
  • ChemSpider ID901973

More details:

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

473824-11-2 [RN]
Acetamide, N-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD05130018 [MDL number]
N-(3,4-Dimethylphenyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-{[4-phényl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(3,4-dimethylphenyl)-2-{[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
JS-2745
N-(3,4-DIMETHYLPHENYL)-2-((4-PHENYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETAMIDE
N-(3,4-dimethylphenyl)-2-(4-phenyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3796.12
    ACD/KOC (pH 5.5): 12696.36
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3796.30
    ACD/KOC (pH 7.4): 12696.94
    Polar Surface Area: 113 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 322.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-015  (Modified Grain method)
    Subcooled liquid VP: 5.39E-012 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):  0.1025
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.486E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -16.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9949
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0879  (months      )
   Biowin4 (Primary Survey Model) :   3.3142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1896
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2809
 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):  7.19E-010 Pa (5.39E-012 mm Hg)
  Log Koa (Koawin est  ): 21.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  1.07E+009 
   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 =  65.5148 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 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    :  3.467E+006
      Log Koc:  6.540 

 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 = 3.220 (BCF = 1659)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+015  hours   (7.261E+013 days)
    Half-Life from Model Lake : 1.901E+016  hours   (7.921E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       8.56e-007       3.92         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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