ChemSpider 2D Image | MFCD00001656 | C24H27N3

MFCD00001656

  • Molecular FormulaC24H27N3
  • Average mass357.491 Da
  • Monoisotopic mass357.220490 Da
  • ChemSpider ID144545

More details:

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

1325-82-2 [RN]
1733-13-7 [RN]
4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-yliden]methylen}bis(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
4,4'-{[4-(Methylimino)-2,5-cyclohexadien-1-ylidene]methylene}bis(N,N-dimethylaniline) [ACD/IUPAC Name]
4,4'-{[4-(Méthylimino)-2,5-cyclohexadién-1-ylidène]méthylène}bis(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
52080-58-7 [RN]
Benzenamine, 4,4'-[[4-(methylimino)-2,5-cyclohexadien-1-ylidene]methylene]bis[N,N-dimethyl- [ACD/Index Name]
Light Fast Violet Lake
Methyl violet 2B free base
Methyl violet B base
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B4JIJ2C6AT [DBID]
42535:1 [DBID]
BRN 2759959 [DBID]
CCRIS 5191 [DBID]
NSC47731 [DBID]
UNII:B4JIJ2C6AT [DBID]
UNII-B4JIJ2C6AT [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 532.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.7±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 104.81
    ACD/KOC (pH 5.5): 289.18
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2087.07
    ACD/KOC (pH 7.4): 5758.40
    Polar Surface Area: 19 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 35.5±7.0 dyne/cm
    Molar Volume: 355.2±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.09576
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -6.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1668
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8995  (months      )
   Biowin4 (Primary Survey Model) :   2.7559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4285
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7690
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.9852 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.463 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): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.806E+006
      Log Koc:  6.257 

 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 = 3.597 (BCF = 3951)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.131E+005  hours   (1.721E+004 days)
    Half-Life from Model Lake : 4.506E+006  hours   (1.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00244         0.168        1000       
   Water     4.87            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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