ChemSpider 2D Image | 4-{[4-(Diethylamino)phenyl](phenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium | C27H33N2

4-{[4-(Diethylamino)phenyl](phenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium

  • Molecular FormulaC27H33N2
  • Average mass385.564 Da
  • Monoisotopic mass385.263824 Da
  • ChemSpider ID11942
  • Charge - Charge


More details:






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

242-088-5 [EINECS]
4-{[4-(Diethylamino)phenyl](phenyl)methylen}-N,N-diethyl-2,5-cyclohexadien-1-iminium [German] [ACD/IUPAC Name]
4-{[4-(Diethylamino)phenyl](phenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium [ACD/IUPAC Name]
4-{[4-(Diéthylamino)phényl](phényl)méthylène}-N,N-diéthyl-2,5-cyclohexadién-1-iminium [French] [ACD/IUPAC Name]
Diethyl(4-((4-(diethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)ammonium
Ethanaminium, N-[4-[[4-(diethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl- [ACD/Index Name]
N-(4-{[4-(Diethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium
[4-[(4-diethylaminophenyl)-phenylmethylene]-1-cyclohexa-2,5-dienylidene]-diethylammonium
[4-[(4-diethylaminophenyl)-phenyl-methylene]-1-cyclohexa-2,5-dienylidene]-diethyl-ammonium
[4-[(4-diethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-diethylazanium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS155747 [DBID]
AIDS-155747 [DBID]
NCI60_004204 [DBID]
NSC5011 [DBID]
ZINC04235575 [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: 7
#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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  16.35
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.285E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4868
   Biowin2 (Non-Linear Model)     :   0.0526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.0083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2310
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8256
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 14.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  59.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.8215 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.746 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    :  1.425E+007
      Log Koc:  7.154 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+010  hours   (8.01E+008 days)
    Half-Life from Model Lake : 2.097E+011  hours   (8.739E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00489         0.171        1000       
   Water     17              1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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