ChemSpider 2D Image | {2-Cyano-2-[3-cyano-6-cyclopropyl-6-hydroxy-5-(2-methyl-1-pyridiniumyl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydro-2-pyridinyl]ethenylidene}azanide | C24H20N6O3

{2-Cyano-2-[3-cyano-6-cyclopropyl-6-hydroxy-5-(2-methyl-1-pyridiniumyl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydro-2-pyridinyl]ethenylidene}azanide

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID2525642

More details:

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

{2-Cyan-2-[3-cyan-6-cyclopropyl-6-hydroxy-5-(2-methyl-1-pyridiniumyl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydro-2-pyridinyl]ethenyliden}azanid [German] [ACD/IUPAC Name]
{2-Cyano-2-[3-cyano-6-cyclopropyl-6-hydroxy-5-(2-methyl-1-pyridiniumyl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydro-2-pyridinyl]ethenylidene}azanide [ACD/IUPAC Name]
{2-Cyano-2-[3-cyano-6-cyclopropyl-6-hydroxy-5-(2-méthyl-1-pyridiniumyl)-4-(4-nitrophényl)-1,4,5,6-tétrahydro-2-pyridinyl]éthénylidène}azanide [French] [ACD/IUPAC Name]
Pyridinium, 1-[5-cyano-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-1,2,3,4-tetrahydro-2-hydroxy-4-(4-nitrophenyl)-3-pyridinyl]-2-methyl-, inner salt [ACD/Index Name]
2-(dicyanomethyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridyl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
dicyano[3-cyano-6-cyclopropyl-6-hydroxy-5-(2-methylpyridinium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridin-2-yl]methanide

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

A0036/0001526 [DBID]
ChemDiv1_027125 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 130 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-018  (Modified Grain method)
    Subcooled liquid VP: 9.46E-016 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):  1.649
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9414.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7248  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3828
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9126
 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):  1.26E-013 Pa (9.46E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9294 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.013163 E-17 cm3/molecule-sec
      Half-Life =    87.065 Days (at 7E11 mol/cm3)
   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    :  3.575E+005
      Log Koc:  5.553 

 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 = 1.423 (BCF = 26.49)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  3.39E+015  hours   (1.413E+014 days)
    Half-Life from Model Lake : 3.699E+016  hours   (1.541E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00173         13.5         1000       
   Water     8.88            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.14            3.89e+004    0          
     Persistence Time: 5.65e+003 hr

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