ChemSpider 2D Image | 6-(Dimethylamino)-2-{(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl}-1-ethylquinolinium | C25H30N3

6-(Dimethylamino)-2-{(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl}-1-ethylquinolinium

  • Molecular FormulaC25H30N3
  • Average mass372.525 Da
  • Monoisotopic mass372.243439 Da
  • ChemSpider ID4646084

  • Charge - Charge

More details:

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

6-(Dimethylamino)-2-{(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl}-1-ethylchinolinium [German] [ACD/IUPAC Name]
6-(Diméthylamino)-2-{(1E,3E)-4-[4-(diméthylamino)phényl]-1,3-butadién-1-yl}-1-éthylquinoléinium [French] [ACD/IUPAC Name]
6-(Dimethylamino)-2-{(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl}-1-ethylquinolinium [ACD/IUPAC Name]
Quinolinium, 6-(dimethylamino)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl]-1-ethyl- [ACD/Index Name]
6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium
LDS 751 cation
LDS 751(1+)
  • Miscellaneous

    • Chemical Class:

      A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. ChEBI CHEBI:52865

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: 3
#H bond donors: 0
#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: 10 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.006582
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -8.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1597
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8663  (months      )
   Biowin4 (Primary Survey Model) :   2.7343  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4156
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8385
 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):  5.95E-006 Pa (4.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 540.4068 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.251 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.332E+006
      Log Koc:  6.523 

 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 = 4.563 (BCF = 3.653e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.902E+006  hours   (3.293E+005 days)
    Half-Life from Model Lake : 8.621E+007  hours   (3.592E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00141         0.158        1000       
   Water     1.62            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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