ChemSpider 2D Image | 5-({[3-(2-Methoxyphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one | C19H20N6O2S

5-({[3-(2-Methoxyphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC19H20N6O2S
  • Average mass396.466 Da
  • Monoisotopic mass396.136841 Da
  • ChemSpider ID3914037

More details:

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

2H-Benzimidazol-2-one, 5-[[[1,5-dihydro-3-(2-methoxyphenyl)-5-thioxo-4H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
5-({[3-(2-Methoxyphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-({[3-(2-Methoxyphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-({[3-(2-Méthoxyphényl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]amino}méthyl)-1,3-diméthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-benzimidazol-2-one, 1,3-dihydro-5-[[[3-mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethyl-
5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
5-({[3-mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
5-{[3-Mercapto-5-(2-methoxy-phenyl)-[1,2,4]triazol-4-ylamino]-methyl}-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
894758-05-5 [RN]

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

ZINC07602020 [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: 551.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.5±32.9 °C
    Index of Refraction: 1.713
    Molar Refractivity: 110.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.20
    ACD/KOC (pH 5.5): 220.41
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.07
    ACD/KOC (pH 7.4): 168.15
    Polar Surface Area: 105 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 280.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  27.76
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.326E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -16.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6907
   Biowin2 (Non-Linear Model)     :   0.4078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5430
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1991
 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):  1.33E-009 Pa (9.99E-012 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  6.7E+005 
   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 = 330.3147 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.314 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   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    :  1.505E+004
      Log Koc:  4.178 

 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 = 1.161 (BCF = 14.5)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+014  hours   (2.058E+013 days)
    Half-Life from Model Lake : 5.389E+015  hours   (2.245E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.43e-006       0.674        1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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