ChemSpider 2D Image | 5-Methyl-2-benzimidazolethiol | C8H8N2S

5-Methyl-2-benzimidazolethiol

  • Molecular FormulaC8H8N2S
  • Average mass164.227 Da
  • Monoisotopic mass164.040817 Da
  • ChemSpider ID621387

More details:






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

1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione
248-350-5 [EINECS]
27231-36-3 [RN]
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl- [ACD/Index Name]
2-Mercapto-5-methyl-1H-benzimidazole
2-Mercapto-5-methylbenzimidazole
5-Methyl-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-Methyl-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-Méthyl-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5-Methyl-1H-benzo[d]imidazole-2-thiol
More...

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

305243_ALDRICH [DBID]
AIDS022711 [DBID]
AIDS-022711 [DBID]
CCRIS 4693 [DBID]
NSC 231400 [DBID]
NSC231400 [DBID]
ZINC00105202 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 344.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.9±25.9 °C
Index of Refraction: 1.733
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 67 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 124.0±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  1290
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4163
   Biowin6 (MITI Non-Linear Model):   0.3403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3899
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 7.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.5844 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.67
      Log Koc:  1.540 

 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 = 0.838 (BCF = 6.879)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3115  hours   (129.8 days)
    Half-Life from Model Lake : 3.409E+004  hours   (1420 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0849          1.41         1000       
   Water     31              900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 806 hr




                    

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