Found 522 results

Search term: MF = 'C_{18}H_{12}N_{2}O_{3}'
ChemSpider 2D Image | (5Z)-2-Hydroxy-4-methyl-6-oxo-5-[(5-phenyl-2-furyl)methylene]-5,6-dihydropyridine-3-carbonitrile | C18H12N2O3

(5Z)-2-Hydroxy-4-methyl-6-oxo-5-[(5-phenyl-2-furyl)methylene]-5,6-dihydropyridine-3-carbonitrile

  • Molecular FormulaC18H12N2O3
  • Average mass304.299 Da
  • Monoisotopic mass304.084778 Da
  • ChemSpider ID1701023

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-Hydroxy-4-methyl-6-oxo-5-[(5-phenyl-2-furyl)methylene]-5,6-dihydropyridine-3-carbonitrile
(5Z)-4-Methyl-2,6-dioxo-5-[(5-phenyl-2-furyl)methylen]-1,2,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
(5Z)-4-Methyl-2,6-dioxo-5-[(5-phenyl-2-furyl)methylene]-1,2,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
(5Z)-4-Méthyl-2,6-dioxo-5-[(5-phényl-2-furyl)méthylène]-1,2,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,2,5,6-tetrahydro-4-methyl-2,6-dioxo-5-[(5-phenyl-2-furanyl)methylene]-, (5Z)- [ACD/Index Name]
3-pyridinecarbonitrile, 5,6-dihydro-2-hydroxy-4-methyl-6-oxo-5-[(5-phenyl-2-furanyl)methylene]-, (5Z)-
(5Z)-2-hydroxy-4-methyl-6-oxo-5-[(5-phenylfuran-2-yl)methylidene]-5,6-dihydropyridine-3-carbonitrile
(5Z)-2-HYDROXY-4-METHYL-6-OXO-5-[(5-PHENYLFURAN-2-YL)METHYLIDENE]PYRIDINE-3-CARBONITRILE
(5Z)-4-methyl-2,6-dioxo-5-[(5-phenylfuran-2-yl)methylidene]pyridine-3-carbonitrile
(5Z)-6-HYDROXY-4-METHYL-2-OXO-5-[(5-PHENYLFURAN-2-YL)METHYLIDENE]PYRIDINE-3-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02626843 [DBID]
ZINC04604053 [DBID]
ZINC05007751 [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: 504.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.2±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 81.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 77.87
    ACD/KOC (pH 5.5): 777.69
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 20.41
    ACD/KOC (pH 7.4): 203.81
    Polar Surface Area: 83 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 225.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-011 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):  18.21
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.180E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2332
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 14.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  58.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7571 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+004
      Log Koc:  4.179 

 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 = 1.589 (BCF = 38.81)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+010  hours   (4.442E+008 days)
    Half-Life from Model Lake : 1.163E+011  hours   (4.846E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0387          2.33         1000       
   Water     15.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.328           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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