ChemSpider 2D Image | 1-Methyl-5-phenyl-1H-imidazole-2-thiol | C10H10N2S

1-Methyl-5-phenyl-1H-imidazole-2-thiol

  • Molecular FormulaC10H10N2S
  • Average mass190.265 Da
  • Monoisotopic mass190.056473 Da
  • ChemSpider ID625362

More details:

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

1-Methyl-5-phenyl-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
1-Methyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
1-Méthyl-5-phényl-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
1-Methyl-5-phenyl-1H-imidazole-2-thiol
25433-13-0 [RN]
2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-5-phenyl- [ACD/Index Name]
[25433-13-0] [RN]
1-methyl-5-phenyl-1H-imidazole-2(3H)-thione
1-methyl-5-phenylimidazole-2-thiol
2,5,8-trimethyl-3,6,9-trioxa-dodecane-1,11-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1854/0078061 [DBID]
AG-205/12145054 [DBID]
EU-0051865 [DBID]
TimTec1_001986 [DBID]
ZINC00114672 [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: 411.2±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 202.5±20.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 57.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.36
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.33
    Polar Surface Area: 57 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 159.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  4.112e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.699
      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)    :   0.3204
   Biowin6 (MITI Non-Linear Model):   0.1927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1439
 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):  0.0114 Pa (8.52E-005 mm Hg)
  Log Koa (Koawin est  ): 6.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00945 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  9.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3820 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.9
      Log Koc:  2.494 

 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 = 0.278 (BCF = 1.895)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8876  hours   (369.8 days)
    Half-Life from Model Lake : 9.694E+004  hours   (4039 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.102           1.4          1000       
   Water     44.8            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 658 hr

    Click to predict properties on the Chemicalize site


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