ChemSpider 2D Image | 2-Hydroxy-6-(4-methoxyphenyl)nicotinonitrile | C13H10N2O2

2-Hydroxy-6-(4-methoxyphenyl)nicotinonitrile

  • Molecular FormulaC13H10N2O2
  • Average mass226.231 Da
  • Monoisotopic mass226.074234 Da
  • ChemSpider ID711530

More details:

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

147269-06-5 [RN]
2-Hydroxy-6-(4-methoxyphenyl)nicotinonitrile
3-Pyridinecarbonitrile, 1,2-dihydro-6-(4-methoxyphenyl)-2-oxo- [ACD/Index Name]
3-pyridinecarbonitrile, 2-hydroxy-6-(4-methoxyphenyl)-
6-(4-Methoxyphenyl)-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-(4-Méthoxyphényl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
2-hydroxy-6-(4-methoxyphenyl)pyridine-3-carbonitrile
6-(4-Methoxy-phenyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-401/40723616 [DBID]
BAS 00415389 [DBID]
Bionet2_000348 [DBID]
ZINC00325830 [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: 466.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 61.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.40
    ACD/KOC (pH 5.5): 159.50
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.18
    ACD/KOC (pH 7.4): 117.40
    Polar Surface Area: 62 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 177.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.64E-007 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):  416.1
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2889
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4783
   Biowin6 (MITI Non-Linear Model):   0.2678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  0.000115 Pa (8.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  7.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.485 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2828 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.638 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): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.3
      Log Koc:  2.704 

 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 = 0.760 (BCF = 5.755)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+010  hours   (5.477E+008 days)
    Half-Life from Model Lake : 1.434E+011  hours   (5.974E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.52e-006       6.45         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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