ChemSpider 2D Image | 2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylenesulfanediyl)]bis(1H-benzimidazole) | C24H22N4S2

2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylenesulfanediyl)]bis(1H-benzimidazole)

  • Molecular FormulaC24H22N4S2
  • Average mass430.588 Da
  • Monoisotopic mass430.128601 Da
  • ChemSpider ID1684939

More details:

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

1H-Benzimidazole, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis(methylenethio)]bis- [ACD/Index Name]
2,2'-[(2,5-Dimethyl-1,4-phenylen)bis(methylensulfandiyl)]bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylenesulfanediyl)]bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-[(2,5-Diméthyl-1,4-phénylène)bis(méthylènesulfanediyl)]bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-[(2,5-dimethyl-1,4-phenylene)bis(methylenethio)]bis-1H-benzimidazole
2,2'-[(2,5-dimethylbenzene-1,4-diyl)bis(methanediylsulfanediyl)]bis(1H-benzimidazole)
2-[[4-(1H-BENZIMIDAZOL-2-YLSULFANYLMETHYL)-2,5-DIMETHYLPHENYL]METHYLSULFANYL]-1H-BENZIMIDAZOLE
2-{[4-(benzimidazol-2-ylthiomethyl)-2,5-dimethylphenyl]methylthio}benzimidazole

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

A2097/0088148 [DBID]
BAS 01183222 [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: 709.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 382.9±35.7 °C
Index of Refraction: 1.763
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 33389.15
ACD/KOC (pH 5.5): 53846.30
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49116.39
ACD/KOC (pH 7.4): 79209.45
Polar Surface Area: 108 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 313.2±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-016  (Modified Grain method)
    Subcooled liquid VP: 4.76E-013 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) =  0.00046415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.1244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.0894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5152
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8764
 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):  6.35E-011 Pa (4.76E-013 mm Hg)
  Log Koa (Koawin est  ): 21.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+004 
       Octanol/air (Koa) model:  6.65E+008 
   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 = 233.7328 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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    :  3.052E+006
      Log Koc:  6.485 

 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:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.232E+012  hours   (3.013E+011 days)
    Half-Life from Model Lake : 7.889E+013  hours   (3.287E+012 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       0.00135         1.1          1000       
   Water     1.26            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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