ChemSpider 2D Image | 2,2'-[1,2-Phenylenebis(methylenesulfanediyl)]bis(1-methyl-1H-benzimidazole) | C24H22N4S2

2,2'-[1,2-Phenylenebis(methylenesulfanediyl)]bis(1-methyl-1H-benzimidazole)

  • Molecular FormulaC24H22N4S2
  • Average mass430.588 Da
  • Monoisotopic mass430.128601 Da
  • ChemSpider ID1240406

More details:

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

1H-Benzimidazole, 2,2'-[1,2-phenylenebis(methylenethio)]bis[1-methyl- [ACD/Index Name]
2,2'-[1,2-Phenylenbis(methylensulfandiyl)]bis(1-methyl-1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-[1,2-Phenylenebis(methylenesulfanediyl)]bis(1-methyl-1H-benzimidazole) [ACD/IUPAC Name]
2,2'-[1,2-Phénylènebis(méthylènesulfanediyl)]bis(1-méthyl-1H-benzimidazole) [French] [ACD/IUPAC Name]
1-methyl-2-({2-[(1-methylbenzimidazol-2-ylthio)methyl]phenyl}methylthio)benzimidazole
1-methyl-2-[[2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]benzimidazole
1-methyl-2-{[(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}phenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
2,2'-[1,2-phenylenebis(methylenethio)]bis(1-methyl-1H-benzimidazole)
2,2'-[benzene-1,2-diylbis(methanediylsulfanediyl)]bis(1-methyl-1H-benzimidazole)
MFCD05855375

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

A3611/0153049 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 665.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 356.2±34.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7064.27
    ACD/KOC (pH 5.5): 18412.22
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9097.53
    ACD/KOC (pH 7.4): 23711.68
    Polar Surface Area: 86 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 334.4±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-015  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  9.461e-005
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -11.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5426
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.2265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5808
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4829
 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):  7.52E-010 Pa (5.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+003 
       Octanol/air (Koa) model:  1.78E+006 
   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 = 220.7452 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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    :  3.247E+006
      Log Koc:  6.511 

 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 = 4.439 (BCF = 2.746e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+010  hours   (8.048E+008 days)
    Half-Life from Model Lake : 2.107E+011  hours   (8.78E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00891         1.16         1000       
   Water     1.43            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

    Click to predict properties on the Chemicalize site


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