ChemSpider 2D Image | 2-Pyrazinyl thiocyanate | C5H3N3S

2-Pyrazinyl thiocyanate

  • Molecular FormulaC5H3N3S
  • Average mass137.162 Da
  • Monoisotopic mass137.004761 Da
  • ChemSpider ID714364

More details:

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

2-Pyrazinyl thiocyanate [ACD/IUPAC Name]
2-Pyrazinylthiocyanat [German] [ACD/IUPAC Name]
Pyrazin-2-yl thiocyanate
Thiocyanate de 2-pyrazinyle [French] [ACD/IUPAC Name]
Thiocyanic acid, 2-pyrazinyl ester [ACD/Index Name]
(PYRAZIN-2-YLSULFANYL)FORMONITRILE
2-thiocyanatopyrazine
887572-25-0 [RN]
AC1LG9PR
AGN-PC-0JWI7H
More...

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

AC-907/34115041 [DBID]
ZINC00331847 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 281.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 123.9±21.8 °C
    Index of Refraction: 1.616
    Molar Refractivity: 34.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.12
    ACD/KOC (pH 5.5): 78.54
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.12
    ACD/KOC (pH 7.4): 78.54
    Polar Surface Area: 75 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 77.4±5.0 dyne/cm
    Molar Volume: 100.0±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00617 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):  4.343e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7989e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -5.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.823 Pa (0.00617 mm Hg)
  Log Koa (Koawin est  ): 5.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-006 
       Octanol/air (Koa) model:  7.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  5.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1063 E-12 cm3/molecule-sec
      Half-Life =   100.576 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.62
      Log Koc:  1.293 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3708  hours   (154.5 days)
    Half-Life from Model Lake : 4.055E+004  hours   (1689 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            2.41e+003    1000       
   Water     40              360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 493 hr

    Click to predict properties on the Chemicalize site


    Advertisement