1-({2-hydroxy-5-nitrobenzylidene}amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Molecular FormulaC₁₅H₁₂N₄O₄
Average mass312.280 Da
Monoisotopic mass312.085846 Da
ChemSpider ID12555894

- Double-bond stereo

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Names and Synonyms

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

1-({2-hydroxy-5-nitrobenzylidene}amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

1-[(E)-(2-Hydroxy-5-nitrobenzyliden)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]

1-[(E)-(2-Hydroxy-5-nitrobenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]

1-[(E)-(2-Hydroxy-5-nitrobenzylidène)amino]-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]

1-{[(E)-(2-Hydroxy-5-nitrophenyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

3-Pyridinecarbonitrile, 1,2-dihydro-1-[[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino]-4,6-dimethyl-2-oxo- [ACD/Index Name]

(E)-1-((2-hydroxy-5-nitrobenzylidene)amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

1-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]-4,6-dimethyl-2-oxohydropyridine-3-carbonitrile

1-[(2-Hydroxy-5-nitro-benzylidene)-amino]-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

1-{[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	503.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	80.1±3.0 kJ/mol
Flash Point:	258.0±32.9 °C
Index of Refraction:	1.645
Molar Refractivity:	82.5±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.67
ACD/LogD (pH 5.5):	1.95
ACD/BCF (pH 5.5):	15.02
ACD/KOC (pH 5.5):	198.26
ACD/LogD (pH 7.4):	0.36
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	5.16
Polar Surface Area:	123 Å²
Polarizability:	32.7±0.5 10^-24cm³
Surface Tension:	57.6±7.0 dyne/cm
Molar Volume:	227.5±7.0 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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-012  (Modified Grain method)
    Subcooled liquid VP: 7.33E-010 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):  79.2
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7166
   Biowin2 (Non-Linear Model)     :   0.8346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2467
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2169
 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):  9.77E-008 Pa (7.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  7.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9403 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.018 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6219
      Log Koc:  3.794 

 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 = 1.494 (BCF = 31.19)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+014  hours   (7.824E+012 days)
    Half-Life from Model Lake : 2.048E+015  hours   (8.535E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       7.7e-008        4.18         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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1-({2-hydroxy-5-nitrobenzylidene}amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

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