ChemSpider 2D Image | 2-(Allylsulfanyl)-6-(2-thienyl)nicotinonitrile | C13H10N2S2

2-(Allylsulfanyl)-6-(2-thienyl)nicotinonitrile

  • Molecular FormulaC13H10N2S2
  • Average mass258.362 Da
  • Monoisotopic mass258.028534 Da
  • ChemSpider ID1416918

More details:

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

2-(Allylsulfanyl)-6-(2-thienyl)nicotinonitril [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-6-(2-thienyl)nicotinonitrile [ACD/IUPAC Name]
2-(Allylsulfanyl)-6-(2-thiényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-Allylsulfanyl-6-thiophen-2-yl-nicotinonitrile
3-Pyridinecarbonitrile, 2-(2-propen-1-ylthio)-6-(2-thienyl)- [ACD/Index Name]
2-(allylthio)-6-(2-thienyl)nicotinonitrile
2-(prop-2-en-1-ylsulfanyl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
2-prop-2-enylsulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
2-prop-2-enylthio-6-(2-thienyl)pyridine-3-carbonitrile
339187-26-7 [RN]

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

A0439/0020326 [DBID]
BAS 11174496 [DBID]
ZINC02176797 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 405.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.2±28.7 °C
    Index of Refraction: 1.653
    Molar Refractivity: 73.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 390.55
    ACD/KOC (pH 5.5): 2493.04
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 390.55
    ACD/KOC (pH 7.4): 2493.04
    Polar Surface Area: 90 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 201.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-006 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):  6.101
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.9126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0908
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8054
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.00982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.44 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5150 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.184E+004
      Log Koc:  4.339 

 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 = 2.255 (BCF = 179.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+005  hours   (9270 days)
    Half-Life from Model Lake : 2.427E+006  hours   (1.011E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0306          4.45         1000       
   Water     12.2            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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