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ChemSpider 2D Image | 1-Methyl-4(1H)-pyridinethione | C6H7NS

1-Methyl-4(1H)-pyridinethione

  • Molecular FormulaC6H7NS
  • Average mass125.191 Da
  • Monoisotopic mass125.029922 Da
  • ChemSpider ID455620

More details:

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

1-Methyl-4(1H)-pyridinethione [ACD/IUPAC Name]
1-Méthyl-4(1H)-pyridinethione [French] [ACD/IUPAC Name]
1-Methyl-4(1H)-pyridinthion [German] [ACD/IUPAC Name]
1-methylpyridine-4(1H)-thione
4(1H)-Pyridinethione, 1-methyl- [ACD/Index Name]
1-Methyl-4-pyridinthion
1-methylhydropyridine-4-thione
4(1H)-Pyridinethione,1-methyl-
6887-59-8 [RN]
MFCD01102168

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

Density: 1.2±0.1 g/cm3
Boiling Point: 160.6±50.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 50.9±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 38.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.11
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.11
Polar Surface Area: 35 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 107.6±5.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
    Subcooled liquid VP: 0.0245 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):  1.838e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3996e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -2.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4827
   Biowin2 (Non-Linear Model)     :   0.2705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6124
 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):  3.27 Pa (0.0245 mm Hg)
  Log Koa (Koawin est  ): 3.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-007 
       Octanol/air (Koa) model:  7.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-005 
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  5.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9448 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 5.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.61
      Log Koc:  1.165 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.34  hours
    Half-Life from Model Lake :      228.4  hours   (9.518 days)

 Removal In Wastewater Treatment:
    Total removal:               4.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                3.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           1.86         1000       
   Water     52.6            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 385 hr

Click to predict properties on the Chemicalize site


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