ChemSpider 2D Image | 4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-ylidene]methylene}dianiline | C20H19N3

4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-ylidene]methylene}dianiline

  • Molecular FormulaC20H19N3
  • Average mass301.385 Da
  • Monoisotopic mass301.157898 Da
  • ChemSpider ID14190

More details:

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

1325-82-2 [RN]
4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-yliden]methylen}dianilin [German] [ACD/IUPAC Name]
4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-ylidene]methylene}dianiline [ACD/IUPAC Name]
4,4'-{[4-(Méthylimino)-2,5-cyclohexadién-1-ylidène]méthylène}dianiline [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-[[4-(methylimino)-2,5-cyclohexadien-1-ylidene]methylene]bis- [ACD/Index Name]
L6Y DYJ AUYR DZ&R DZ& DUN1 [WLN]
14885 [PubChem CID]
Brillfast Violet
C.I. Pigment Violet 3
Calcotone Violet RP
More...

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

C.I. 42535 Lake [DBID]
C.I. 42535:2 [DBID]
CI 42535:2 [DBID]
HSDB 4197 [DBID]
NCI-C54659 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 538.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.4±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.05
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 106.62
Polar Surface Area: 64 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 266.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 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):  15.31
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1366
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4090
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8567
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.9260 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.666 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): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.098E+005
      Log Koc:  5.785 

 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 = 1.911 (BCF = 81.48)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.7E+008  hours   (3.208E+007 days)
    Half-Life from Model Lake :   8.4E+009  hours   (3.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       9.54e-005       0.168        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.664           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement