ChemSpider 2D Image | 1-Benzyl-3H-imidazole-2-thione | C10H10N2S

1-Benzyl-3H-imidazole-2-thione

  • Molecular FormulaC10H10N2S
  • Average mass190.265 Da
  • Monoisotopic mass190.056473 Da
  • ChemSpider ID581177

More details:

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

1,3-Dihydro-1-(phenylmethyl)-2H-imidazole-2-thione
1-Benzyl-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
1-Benzyl-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
1-Benzyl-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
1-benzyl-1H-imidazole-2-thiol|1-BENZYL-2-MERCAPTOIMIDAZOLE
1-Benzyl-3H-imidazole-2-thione
23269-10-5 [RN]
2H-Imidazole-2-thione, 1,3-dihydro-1-(phenylmethyl)- [ACD/Index Name]
MFCD00090236 [MDL number]
T5MYNJ BUS C1R [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0633/0029387 [DBID]
ZINC00027668 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 198.8±22.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.46
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 57 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 160.7±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-006  (Modified Grain method)
    Subcooled liquid VP: 8.07E-005 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):  4.593e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9952
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7836  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.1754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1451
 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):  0.0108 Pa (8.07E-005 mm Hg)
  Log Koa (Koawin est  ): 6.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  5.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00997 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  4.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8353 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.8
      Log Koc:  2.533 

 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 = 0.234 (BCF = 1.715)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4926  hours   (205.2 days)
    Half-Life from Model Lake : 5.385E+004  hours   (2244 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.121           1.56         1000       
   Water     46.2            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 635 hr

    Click to predict properties on the Chemicalize site


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