ChemSpider 2D Image | 2-{[(2,3,5,6-Tetramethylbenzyl)sulfanyl]methyl}-1H-benzimidazole | C19H22N2S

2-{[(2,3,5,6-Tetramethylbenzyl)sulfanyl]methyl}-1H-benzimidazole

  • Molecular FormulaC19H22N2S
  • Average mass310.456 Da
  • Monoisotopic mass310.150360 Da
  • ChemSpider ID830085

More details:

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

1H-Benzimidazole, 2-[[[(2,3,5,6-tetramethylphenyl)methyl]thio]methyl]- [ACD/Index Name]
2-{[(2,3,5,6-Tetramethylbenzyl)sulfanyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(2,3,5,6-Tetramethylbenzyl)sulfanyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[(2,3,5,6-Tétraméthylbenzyl)sulfanyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[(2,3,5,6-tetramethylbenzyl)thio]methyl}-1H-benzimidazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 270.1±26.8 °C
Index of Refraction: 1.653
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 5833.59
ACD/KOC (pH 5.5): 14652.88
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10294.35
ACD/KOC (pH 7.4): 25857.48
Polar Surface Area: 54 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 267.7±3.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
    Subcooled liquid VP: 8.2E-009 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):  0.1271
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -7.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8184
   Biowin2 (Non-Linear Model)     :   0.7127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2137  (months      )
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1159
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1428
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 13.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  6.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8893 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.873E+005
      Log Koc:  5.273 

 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 = 3.739 (BCF = 5488)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+006  hours   (8.314E+004 days)
    Half-Life from Model Lake : 2.177E+007  hours   (9.07E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0192          1.65         1000       
   Water     3.8             1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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