ChemSpider 2D Image | 1-methyl-1H-Benzimidazole-2-ethanethioamide | C10H11N3S

1-methyl-1H-Benzimidazole-2-ethanethioamide

  • Molecular FormulaC10H11N3S
  • Average mass205.279 Da
  • Monoisotopic mass205.067368 Da
  • ChemSpider ID4143750

More details:

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

1H-Benzimidazole-2-ethanethioamide, 1-methyl- [ACD/Index Name]
1-methyl-1H-Benzimidazole-2-ethanethioamide
2-(1-Methyl-1H-benzimidazol-2-yl)ethanethioamide [ACD/IUPAC Name]
2-(1-Méthyl-1H-benzimidazol-2-yl)éthanethioamide [French] [ACD/IUPAC Name]
2-(1-Methyl-1H-benzimidazol-2-yl)ethanthioamid [German] [ACD/IUPAC Name]
2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethanethioamide
61689-99-4 [RN]
(1-Methyl-1H-benzimidazol-2-yl)ethanethioamide
2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethanethioamide
2-(1-methyl-1h-benzoimidazol-2-yl)-thioacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD05722969 [DBID]
ZINC03888420 [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: 415.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±29.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 59.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 7.86
    ACD/KOC (pH 5.5): 138.45
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.91
    ACD/KOC (pH 7.4): 192.32
    Polar Surface Area: 76 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 156.6±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-007  (Modified Grain method)
    Subcooled liquid VP: 8.74E-006 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):  1.105e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -7.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2057
   Biowin6 (MITI Non-Linear Model):   0.1053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3149
 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):  0.00117 Pa (8.74E-006 mm Hg)
  Log Koa (Koawin est  ): 8.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  3.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0851 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.00297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7394 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.1
      Log Koc:  2.111 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+006  hours   (4.629E+004 days)
    Half-Life from Model Lake : 1.212E+007  hours   (5.05E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0106          2.3          1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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