ChemSpider 2D Image | N-[4-Hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide | C21H18N6O4S2

N-[4-Hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

  • Molecular FormulaC21H18N6O4S2
  • Average mass482.535 Da
  • Monoisotopic mass482.083099 Da
  • ChemSpider ID1306207

More details:

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

1H-benzimidazole-5-sulfonamide, 2,3-dihydro-N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylthio)-1-naphthalenyl]-1,3-dimethyl-2-oxo-
1H-Benzimidazole-5-sulfonamide, 2,3-dihydro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylthio)-1-naphthalenyl]-1,3-dimethyl-2-oxo- [ACD/Index Name]
N-[4-Hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
N-[4-Hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-[4-Hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [ACD/IUPAC Name]
N-[4-Hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-1-naphtyl]-1,3-diméthyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [French] [ACD/IUPAC Name]
1,3-dimethyl-5-{[(3-(1H-1,2,4-triazol-3-ylthio)-4-hydroxynaphthyl)amino]sulfonyl}-3-hydrobenzimidazol-2-one
780822-40-4 [RN]
N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)naphthalen-1-yl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylthio)-1-naphthyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
More...

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

ZINC01893416 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 768.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.8±3.0 kJ/mol
    Flash Point: 418.3±35.7 °C
    Index of Refraction: 1.830
    Molar Refractivity: 125.0±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.33
    ACD/KOC (pH 5.5): 438.19
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 70.04
    Polar Surface Area: 165 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 112.9±5.0 dyne/cm
    Molar Volume: 284.5±5.0 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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-019  (Modified Grain method)
    Subcooled liquid VP: 2.98E-016 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):  265.6
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2756.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -21.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1892  (months      )
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0355
 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):  3.97E-014 Pa (2.98E-016 mm Hg)
  Log Koa (Koawin est  ): 22.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+007 
       Octanol/air (Koa) model:  1.67E+010 
   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 = 369.7859 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.826 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.928E+006
      Log Koc:  6.467 

 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 = 0.312 (BCF = 2.052)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+020  hours   (7.321E+018 days)
    Half-Life from Model Lake : 1.917E+021  hours   (7.986E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.87e-007       0.677        1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement