ChemSpider 2D Image | 2-[5-({2-[(4-Cyanophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide | C22H22N6O2S

2-[5-({2-[(4-Cyanophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide

  • Molecular FormulaC22H22N6O2S
  • Average mass434.514 Da
  • Monoisotopic mass434.152496 Da
  • ChemSpider ID17532931

More details:

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

2-[5-({2-[(4-Cyanophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[5-({2-[(4-Cyanophényl)amino]-2-oxoéthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]-N-(3,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[5-({2-[(4-Cyanphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 5-[[2-[(4-cyanophenyl)amino]-2-oxoethyl]thio]-N-(3,4-dimethylphenyl)-4-methyl- [ACD/Index Name]
2-(5-{[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
2-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
924970-94-5 [RN]
N-(4-cyanophenyl)-2-[(5-{[(3,4-dimethylphenyl)carbamoyl]methyl}-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(4-cyanophenyl)-2-[(5-{[(3,4-dimethylphenyl)carbamoyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]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: 1.661
    Molar Refractivity: 123.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.27
    ACD/KOC (pH 5.5): 1060.13
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.28
    ACD/KOC (pH 7.4): 1060.19
    Polar Surface Area: 138 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 333.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-017  (Modified Grain method)
    Subcooled liquid VP: 8.94E-014 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):  1.868
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -17.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4320
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8236  (months      )
   Biowin4 (Primary Survey Model) :   3.3609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1211
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8866
 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):  1.19E-011 Pa (8.94E-014 mm Hg)
  Log Koa (Koawin est  ): 20.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+005 
       Octanol/air (Koa) model:  6.95E+007 
   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 =  48.6004 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.641 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    :  2.5E+005
      Log Koc:  5.398 

 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 = 1.765 (BCF = 58.25)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.908E+015  hours   (3.712E+014 days)
    Half-Life from Model Lake : 9.718E+016  hours   (4.049E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.64e-005       5.28         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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