ChemSpider 2D Image | 2-Ethylthiopyridine | C7H9NS

2-Ethylthiopyridine

  • Molecular FormulaC7H9NS
  • Average mass139.218 Da
  • Monoisotopic mass139.045563 Da
  • ChemSpider ID365276

More details:






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

2-(Ethylsulfanyl)pyridin [German] [ACD/IUPAC Name]
2-(ethylsulfanyl)pyridine [ACD/IUPAC Name]
2-(Éthylsulfanyl)pyridine [French] [ACD/IUPAC Name]
2-Ethylthiopyridine
Pyridine, 2-(ethylthio)- [ACD/Index Name]
19006-76-9 [RN]
2-(Ethylthio)pyridine
2-ethylsulfanylpyridine
6313-76-4 [RN]
ethyl 2-pyridyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC40186 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 228.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 91.8±19.8 °C
Index of Refraction: 1.558
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.52
ACD/KOC (pH 5.5): 291.31
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.69
ACD/KOC (pH 7.4): 293.80
Polar Surface Area: 38 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 129.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.152  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  828.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.3529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3472
   Biowin6 (MITI Non-Linear Model):   0.2643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0418
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 5.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8379 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.5
      Log Koc:  2.280 

 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 = 1.111 (BCF = 12.9)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      66.38  hours   (2.766 days)
    Half-Life from Model Lake :        823  hours   (34.29 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            26.1         1000       
   Water     24.7            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 870 hr




                    

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