ChemSpider 2D Image | 1-Ethyl-4-[(1E,3E)-3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]quinolinium | C25H25N2

1-Ethyl-4-[(1E,3E)-3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]quinolinium

  • Molecular FormulaC25H25N2
  • Average mass353.479 Da
  • Monoisotopic mass353.201233 Da
  • ChemSpider ID85102
  • Charge - Charge


More details:






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

1-Ethyl-4-[(1E,3E)-3-(1-ethyl-4(1H)-chinolinyliden)-1-propen-1-yl]chinolinium [German] [ACD/IUPAC Name]
1-Éthyl-4-[(1E,3E)-3-(1-éthyl-4(1H)-quinoléinylidène)-1-propén-1-yl]quinoléinium [French] [ACD/IUPAC Name]
1-Ethyl-4-[(1E,3E)-3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]quinolinium [ACD/IUPAC Name]
Quinolinium, 1-ethyl-4-[(1E,3E)-3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]- [ACD/Index Name]
1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium
cryptocyanin cation

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

NCI60_003054 [DBID]
NCIMech_000760 [DBID]
ZINC01666388 [DBID]
ZINC04947805 [DBID]
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#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: 7 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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-010  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.003011
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1085 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.655E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3740
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1632  (months      )
   Biowin4 (Primary Survey Model) :   3.0497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2115
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6679
 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):  7.12E-006 Pa (5.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7980 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.751E+006
      Log Koc:  6.677 

 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 = 4.306 (BCF = 2.022e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+005  hours   (4368 days)
    Half-Life from Model Lake : 1.144E+006  hours   (4.766E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.002           0.195        1000       
   Water     1.47            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.64e+003 hr




                    

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