ChemSpider 2D Image | 4-pyridylethylmercaptan | C7H9NS

4-pyridylethylmercaptan

  • Molecular FormulaC7H9NS
  • Average mass139.218 Da
  • Monoisotopic mass139.045563 Da
  • ChemSpider ID133065

More details:

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

2-(4-Pyridinyl)ethanethiol [ACD/IUPAC Name]
2-(4-Pyridinyl)éthanethiol [French] [ACD/IUPAC Name]
2-(4-Pyridinyl)ethanthiol [German] [ACD/IUPAC Name]
2-(4-pyridinyl)ethyl hydrosulfide
2127-05-1 [RN]
4-Pyridineethanethiol [ACD/Index Name]
4-pyridylethylmercaptan
MFCD00973403 [MDL number]
[2127-05-1] [RN]
2-(4-pyridyl)ethane-1-thiol
More...

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

01.05.2127 [DBID]
CCRIS 4693 [DBID]
NSC45868 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-19876]

    • Safety:

      20/21/22 Novochemy [NC-19876]
      20/21/36/37/39 Novochemy [NC-19876]
      GHS07; GHS09 Novochemy [NC-19876]
      H332; H403 Novochemy [NC-19876]
      Irritant/Keep Cold SynQuest 60971, 7H60-1-X3
      P332+P313; P305+P351+P338 Novochemy [NC-19876]
      R22 Novochemy [NC-19876]
      Warning Novochemy [NC-19876]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 247.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 103.3±22.6 °C
Index of Refraction: 1.559
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 61.09
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.17
ACD/KOC (pH 7.4): 181.52
Polar Surface Area: 52 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 129.5±3.0 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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.085  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.017e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9414.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-007  atm-m3/mole
   Group Method:   6.89E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.4927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.2373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9996
 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):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 6.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  8.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5290 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (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 = 0.676 (BCF = 4.739)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.003E+004  hours   (417.8 days)
    Half-Life from Model Lake : 1.095E+005  hours   (4562 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.244           5.9          1000       
   Water     32.6            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 872 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.085  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.017e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9414.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-007  atm-m3/mole
   Group Method:   6.89E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.4927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.2373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9996
 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):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 6.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  8.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5290 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (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 = 0.676 (BCF = 4.739)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.003E+004  hours   (417.8 days)
    Half-Life from Model Lake : 1.095E+005  hours   (4562 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.244           5.9          1000       
   Water     32.6            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 872 hr

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