ChemSpider 2D Image | 1-Methyl-1H-benzimidazol-2-yl (1-methyl-1H-benzimidazol-2-yl)methyl sulfide | C17H16N4S

1-Methyl-1H-benzimidazol-2-yl (1-methyl-1H-benzimidazol-2-yl)methyl sulfide

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID512467

More details:






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

1H-Benzimidazole, 1-methyl-2-[[(1-methyl-1H-benzimidazol-2-yl)methyl]thio]- [ACD/Index Name]
1-Methyl-1H-benzimidazol-2-yl (1-methyl-1H-benzimidazol-2-yl)methyl sulfide
1-Methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)methyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)methyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
1-Méthyl-2-{[(1-méthyl-1H-benzimidazol-2-yl)méthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1-methyl-2-(((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)thio)-1H-benzo[d]imidazole
1-METHYL-2-([(1-METHYL-1H-BENZIMIDAZOL-2-YL)METHYL]THIO)-1H-BENZIMIDAZOLE
1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole
1-methyl-2-[(1-methylbenzimidazol-2-yl)methylthio]benzimidazole
1-methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)methyl]thio}-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/13165037 [DBID]
BAS 01257024 [DBID]
EU-0010671 [DBID]
MLS000525422 [DBID]
SMR000122296 [DBID]
ZINC02602689 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 547.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±30.7 °C
Index of Refraction: 1.709
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 165.95
ACD/KOC (pH 5.5): 1210.07
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.14
ACD/KOC (pH 7.4): 1772.94
Polar Surface Area: 61 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 236.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-008 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):  0.1427
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1945
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0938
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5572 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.527E+004
      Log Koc:  4.403 

 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 = 2.704 (BCF = 505.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+007  hours   (1.605E+006 days)
    Half-Life from Model Lake : 4.201E+008  hours   (1.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0136          1.24         1000       
   Water     11.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  7.3             8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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