ChemSpider 2D Image | 1-METHYL-5-PYRIDIN-3-YL-1H-IMIDAZOLE-2-THIOL | C9H9N3S

1-METHYL-5-PYRIDIN-3-YL-1H-IMIDAZOLE-2-THIOL

  • Molecular FormulaC9H9N3S
  • Average mass191.253 Da
  • Monoisotopic mass191.051712 Da
  • ChemSpider ID2301282

More details:

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

1,3-Dihydro-1-methyl-5-(3-pyridinyl)-2H-imidazole-2-thione
1-Methyl-5-(3-pyridinyl)-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
1-Methyl-5-(3-pyridinyl)-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
1-Méthyl-5-(3-pyridinyl)-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
1-Methyl-5-(pyridin-3-yl)-1H-imidazole-2-thiol
1-METHYL-5-PYRIDIN-3-YL-1H-IMIDAZOLE-2-THIOL
2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-5-(3-pyridinyl)- [ACD/Index Name]
51941-16-3 [RN]
1-methyl-2-mercapto-5-(3-pyridyl)imidazole
1-METHYL-5-(PYRIDIN-3-YL)IMIDAZOLE-2-THIOL

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

KC 6141 [DBID]
KC-6141 [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: 443.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 222.1±21.8 °C
Index of Refraction: 1.681
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 70 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 148.4±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-006  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  2.061e+004
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.385E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.7935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2758
   Biowin6 (MITI Non-Linear Model):   0.1150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3745
 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):  0.00843 Pa (6.32E-005 mm Hg)
  Log Koa (Koawin est  ): 8.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  6.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.8967 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 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): 0.0202 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.804E+006  hours   (2.835E+005 days)
    Half-Life from Model Lake : 7.423E+007  hours   (3.093E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00165         1.41         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 974 hr

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