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Search term: JTXFPILITXFNSM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine | C10H6N2OS

3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine

  • Molecular FormulaC10H6N2OS
  • Average mass202.232 Da
  • Monoisotopic mass202.020081 Da
  • ChemSpider ID720911

More details:

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

2-Oxo-6-(2-thienyl)-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-Oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-Oxo-6-(2-thiényl)-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine
3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-6-(2-thienyl)- [ACD/Index Name]
56304-76-8 [RN]
2-Hydroxy-6-(thiophen-2-yl)nicotinonitrile
2-hydroxy-6-(thiophen-2-yl)pyridine-3-carbonitrile
2-Hydroxy-6-thiophen-2-yl-nicotinonitrile
2-oxo-6-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile
More...

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

AE-473/31468044 [DBID]
ZINC00344453 [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: 458.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.75
ACD/KOC (pH 5.5): 105.34
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 33.35
Polar Surface Area: 81 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 145.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  928.7
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1684
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1651
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1957 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.6
      Log Koc:  2.586 

 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 = 0.559 (BCF = 3.625)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+009  hours   (5.632E+007 days)
    Half-Life from Model Lake : 1.474E+010  hours   (6.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9.75e-006       9.26         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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