ChemSpider 2D Image | 2-(2-Pyrazinylsulfanyl)aniline | C10H9N3S

2-(2-Pyrazinylsulfanyl)aniline

  • Molecular FormulaC10H9N3S
  • Average mass203.264 Da
  • Monoisotopic mass203.051712 Da
  • ChemSpider ID3058429

More details:

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

2-(2-Pyrazinylsulfanyl)anilin [German] [ACD/IUPAC Name]
2-(2-Pyrazinylsulfanyl)aniline [ACD/IUPAC Name]
2-(2-Pyrazinylsulfanyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-(2-pyrazinylthio)- [ACD/Index Name]
[2-(pyrazin-2-ylthio)phenyl]amine
129242-49-5 [RN]
2-(pyrazin-2-ylsulfanyl)aniline
2-(pyrazin-2-ylthio)aniline
90%
benzenamine, 2-(pyrazinylthio)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 364.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.9±25.1 °C
Index of Refraction: 1.689
Molar Refractivity: 58.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.91
ACD/KOC (pH 5.5): 285.35
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.92
ACD/KOC (pH 7.4): 285.48
Polar Surface Area: 77 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 153.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-006  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  3136
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4170
   Biowin2 (Non-Linear Model)     :   0.1437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0073
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  0.0118 Pa (8.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.000536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00912 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.0411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5948 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  338.2
      Log Koc:  2.529 

 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 = 0.317 (BCF = 2.075)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+006  hours   (1.486E+005 days)
    Half-Life from Model Lake : 3.891E+007  hours   (1.621E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00283         3.8          1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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