ChemSpider 2D Image | 2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole | C21H16ClN5OS

2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole

  • Molecular FormulaC21H16ClN5OS
  • Average mass421.903 Da
  • Monoisotopic mass421.076416 Da
  • ChemSpider ID580597

More details:

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

1H-Benzimidazole, 2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
2-({[5-(3-Chlorophenyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole [ACD/IUPAC Name]
2-({[5-(3-Chlorophényl)-4-(2-furylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-({[5-(3-Chlorphenyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole
2-({[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-1,3-benzodiazole
2-({[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
2-[[[5-(3-chlorophenyl)-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole
2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
2-[5-(3-Chloro-phenyl)-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083326 [DBID]
SMR000048506 [DBID]
ZINC02350132 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 714.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 386.2±35.7 °C
    Index of Refraction: 1.744
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2268.50
    ACD/KOC (pH 5.5): 8089.50
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3016.60
    ACD/KOC (pH 7.4): 10757.26
    Polar Surface Area: 98 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 287.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-015  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.0588
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -12.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0602  (months      )
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5579
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6306
 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):  3.16E-010 Pa (2.37E-012 mm Hg)
  Log Koa (Koawin est  ): 17.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+003 
       Octanol/air (Koa) model:  5.75E+004 
   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 = 200.7930 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.739E+007
      Log Koc:  7.240 

 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 = 3.430 (BCF = 2690)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.032E+010  hours   (2.097E+009 days)
    Half-Life from Model Lake : 5.489E+011  hours   (2.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0157          1.28         1000       
   Water     5.86            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  38.1            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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