ChemSpider 2D Image | {2-Cyano-2-[3-(3-ethyl-1-pyridiniumyl)-2-quinoxalinyl]ethenylidene}azanide | C18H13N5

{2-Cyano-2-[3-(3-ethyl-1-pyridiniumyl)-2-quinoxalinyl]ethenylidene}azanide

  • Molecular FormulaC18H13N5
  • Average mass299.329 Da
  • Monoisotopic mass299.117096 Da
  • ChemSpider ID1728665

More details:

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

{2-Cyan-2-[3-(3-ethyl-1-pyridiniumyl)-2-chinoxalinyl]ethenyliden}azanid [German] [ACD/IUPAC Name]
{2-Cyano-2-[3-(3-ethyl-1-pyridiniumyl)-2-quinoxalinyl]ethenylidene}azanide [ACD/IUPAC Name]
{2-Cyano-2-[3-(3-éthyl-1-pyridiniumyl)-2-quinoxalinyl]éthénylidène}azanide [French] [ACD/IUPAC Name]
Pyridinium, 1-[3-(1-cyano-2-iminoethenyl)-2-quinoxalinyl]-3-ethyl-, inner salt [ACD/Index Name]
[2-cyano-2-[3-(3-ethylpyridin-1-ium-1-yl)quinoxalin-2-yl]ethenylidene]azanide

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

ZINC03175945 [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: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#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: 53 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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  42.02
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  1.937E-012 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)         :   0.9662
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1287
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7154 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.534E+004
      Log Koc:  4.548 

 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 = 1.282 (BCF = 19.16)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.237E+008  hours   (2.182E+007 days)
    Half-Life from Model Lake : 5.713E+009  hours   (2.381E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000934        11.3         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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