ChemSpider 2D Image | 4-{[4-(Dimethylamino)phenyl]imino}-N,N-dimethyl-2,5-cyclohexadien-1-iminium | C16H20N3

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

  • Molecular FormulaC16H20N3
  • Average mass254.350 Da
  • Monoisotopic mass254.165176 Da
  • ChemSpider ID66202
  • Charge - Charge


More details:






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

(4-((p-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-ylidene)dimethylammonium
4-{[4-(Dimethylamino)phenyl]imino}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [ACD/IUPAC Name]
4-{[4-(Dimethylamino)phenyl]imino}-N,N-dimethyl-2,5-cyclohexadien-1-iminium [German] [ACD/IUPAC Name]
4-{[4-(Diméthylamino)phényl]imino}-N,N-diméthyl-2,5-cyclohexadién-1-iminium [French] [ACD/IUPAC Name]
Methanaminium, N-[4-[[4-(dimethylamino)phenyl]imino]-2,5-cyclohexadien-1-ylidene]-N-methyl- [ACD/Index Name]
Bindschedler's green

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

C.I. 49405 [DBID]
NSC7811 [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: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#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: 19 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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  1.245e+005
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3754 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.586E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4212
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0794
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6706
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 10.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.00395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.8592 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.228 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+004
      Log Koc:  4.415 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+009  hours   (1.898E+008 days)
    Half-Life from Model Lake : 4.969E+010  hours   (2.07E+009 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       0.000147        0.799        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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