ChemSpider 2D Image | Tris[4-(dimethylamino)phenyl]methylium | C25H30N3

Tris[4-(dimethylamino)phenyl]methylium

  • Molecular FormulaC25H30N3
  • Average mass372.525 Da
  • Monoisotopic mass372.243439 Da
  • ChemSpider ID3349
  • Charge - Charge


More details:






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

14426-25-6 [RN]
4-{Bis[4-(dimethylamino)phenyl]methylen}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [German] [ACD/IUPAC Name]
4-{Bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [ACD/IUPAC Name]
4-{Bis[4-(diméthylamino)phényl]méthylène}-N,N-diméthyl-2,5-cyclohexadién-1-iminium [French] [ACD/IUPAC Name]
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl- [ACD/Index Name]
Methylium, tris(4-(dimethylamino)phenyl)-
methylium, tris[4-(dimethylamino)phenyl]-
N-(4-{Bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
Tris[4-(dimethylamino)phenyl]methylium
aniline violet pyoktanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS159810 [DBID]
AIDS-159810 [DBID]
C.I. 42555 [DBID]
CI 42555 [DBID]
DivK1c_000031 [DBID]
KBio1_000031 [DBID]
KBio2_001309 [DBID]
KBio2_003877 [DBID]
KBio2_006445 [DBID]
KBio3_001304 [DBID]
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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: 3
#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: 9 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  659.9
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -13.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.883
      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)    :  -0.4821
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2863
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 14.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  187 
   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 = 443.3788 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.369 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    :  2.851E+006
      Log Koc:  6.455 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.693E+012  hours   (1.539E+011 days)
    Half-Life from Model Lake : 4.029E+013  hours   (1.679E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000182        0.167        1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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