ChemSpider 2D Image | 4-{[4-(Dimethylamino)phenyl](phenyl)methylene}-N,N-dimethyl-2,5-cyclohexadien-1-iminium | C23H25N2

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

  • Molecular FormulaC23H25N2
  • Average mass329.457 Da
  • Monoisotopic mass329.201233 Da
  • ChemSpider ID10821
  • Charge - Charge


More details:






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

4-{[4-(Dimethylamino)phenyl](phenyl)methylen}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [German] [ACD/IUPAC Name]
4-{[4-(Dimethylamino)phenyl](phenyl)methylene}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [ACD/IUPAC Name]
4-{[4-(Diméthylamino)phényl](phényl)méthylène}-N,N-diméthyl-2,5-cyclohexadién-1-iminium [French] [ACD/IUPAC Name]
Ammonium, (4-(p-(dimethylamino)-α-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)dimethyl-
Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-
Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl- [ACD/Index Name]
[4-[(4-dimethylaminophenyl)-phenylmethylene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium
[4-[(4-dimethylaminophenyl)-phenyl-methylene]-1-cyclohexa-2,5-dienylidene]-dimethyl-ammonium
[4-[(4-dimethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium
[4-[(4-dimethylaminophenyl)-phenyl-methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium
More...

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

NCI60_004361 [DBID]
NSC47726 [DBID]
ZINC03953819 [DBID]

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: 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: 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-010 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):  1703
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5135
   Biowin2 (Non-Linear Model)     :   0.1097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2383  (months      )
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2618
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9295
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 12.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.8492 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.469 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    :  1.023E+006
      Log Koc:  6.010 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.506E+010  hours   (2.294E+009 days)
    Half-Life from Model Lake : 6.007E+011  hours   (2.503E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00123         0.168        1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

Click to predict properties on the Chemicalize site