ChemSpider 2D Image | 3,4-Dichloro-N-{2-[5-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide | C22H23Cl2N5O2S

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

  • Molecular FormulaC22H23Cl2N5O2S
  • Average mass492.421 Da
  • Monoisotopic mass491.094940 Da
  • ChemSpider ID1659659

More details:

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

3,4-Dichlor-N-{2-[5-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-{2-[5-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-{2-[5-({2-[(2,3-diméthylphényl)amino]-2-oxoéthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dichloro-N-[2-[5-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]ethyl]- [ACD/Index Name]
3,4-Dichloro-N-(2-{5-[(2,3-dimethyl-phenylcarbamoyl)-methylsulfanyl]-4-methyl-4H-[1,2,4]triazol-3-yl}-ethyl)-benzamide
3,4-dichloro-N-[2-(5-{[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
3,4-dichloro-N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
3,4-dichloro-N-{2-[5-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
714281-25-1 [RN]

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

ZINC02866980 [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: 1.656
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2506.69
    ACD/KOC (pH 5.5): 9432.89
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2507.24
    ACD/KOC (pH 7.4): 9434.93
    Polar Surface Area: 114 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 355.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-017  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  0.1331
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.2889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3648  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3114
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5697
 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):  1.04E-011 Pa (7.8E-014 mm Hg)
  Log Koa (Koawin est  ): 19.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  1.98E+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 =  57.4316 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.235 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    :  6.657E+005
      Log Koc:  5.823 

 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 = 2.707 (BCF = 509.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+014  hours   (6.634E+012 days)
    Half-Life from Model Lake : 1.737E+015  hours   (7.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000361        4.47         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.71            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

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