ChemSpider 2D Image | [4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)ammonio]phenyl}methylene)-2,5-cyclohexadien-1-ylidene](dimethyl)ammonium | C27H35N3

[4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)ammonio]phenyl}methylene)-2,5-cyclohexadien-1-ylidene](dimethyl)ammonium

  • Molecular FormulaC27H35N3
  • Average mass401.586 Da
  • Monoisotopic mass401.282013 Da
  • ChemSpider ID76382

  • Charge - Charge

More details:

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

[4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)ammonio]phenyl}methylen)-2,5-cyclohexadien-1-yliden](dimethyl)ammonium [German] [ACD/IUPAC Name]
[4-([4-(Dimethylamino)phenyl]{4-[ethyl(dimethyl)ammonio]phenyl}methylene)-2,5-cyclohexadien-1-ylidene](dimethyl)ammonium [ACD/IUPAC Name]
[4-([4-(Diméthylamino)phényl]{4-[éthyl(diméthyl)ammonio]phényl}méthylène)-2,5-cyclohexadién-1-ylidène](diméthyl)ammonium [French] [ACD/IUPAC Name]
Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl- [ACD/Index Name]
[4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium
[4-[(4-dimethylaminophenyl)-(4-dimethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]phenyl]-ethyl-dimethylammonium
[4-[(4-dimethylaminophenyl)-(4-dimethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]phenyl]-ethyl-dimethyl-ammonium
[4-[(4-dimethylaminophenyl)-(4-dimethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]phenyl]-ethyl-dimethylazanium
[4-[(4-dimethylaminophenyl)-(4-dimethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]phenyl]-ethyl-dimethyl-azanium
22244-13-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS123949 [DBID]
AIDS-123949 [DBID]
NCI60_002649 [DBID]
NSC3091 [DBID]
ZINC03861438 [DBID]
  • Miscellaneous

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: 5
#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: 6 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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-019  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  3.463e+005
       log Kow used: -2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -15.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0569  (months      )
   Biowin4 (Primary Survey Model) :   2.9803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4339
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2650
 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):  9.12E-014 Pa (6.84E-016 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+007 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.2323 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.029 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.148E+006
      Log Koc:  6.789 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+014  hours   (9.817E+012 days)
    Half-Life from Model Lake :  2.57E+015  hours   (1.071E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0106          0.166        1000       
   Water     55.8            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 727 hr

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