ChemSpider 2D Image | Mauveine A | C26H23N4

Mauveine A

  • Molecular FormulaC26H23N4
  • Average mass391.487 Da
  • Monoisotopic mass391.191711 Da
  • ChemSpider ID8225003
  • Charge - Charge


More details:






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

3-Amino-2-methyl-7-[(4-methylphenyl)amino]-5-phenylphenazin-5-ium [ACD/IUPAC Name]
3-Amino-2-methyl-7-[(4-methylphenyl)amino]-5-phenylphenazin-5-ium [German] [ACD/IUPAC Name]
3-Amino-2-méthyl-7-[(4-méthylphényl)amino]-5-phénylphénazin-5-ium [French] [ACD/IUPAC Name]
Mauveine A
Phenazinium, 3-amino-2-methyl-7-[(4-methylphenyl)amino]-5-phenyl- [ACD/Index Name]
3-amino-2-methyl-7-(4-methylanilino)-5-phenylphenazin-5-ium

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: 4
#H bond donors: 3
#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: 55 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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-013  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.005061
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -15.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3311
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9364  (months      )
   Biowin4 (Primary Survey Model) :   2.9340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5700
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5809
 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):  9.31E-009 Pa (6.98E-011 mm Hg)
  Log Koa (Koawin est  ): 20.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  322 
       Octanol/air (Koa) model:  2.4E+008 
   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 = 383.3146 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.091 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.306E+006
      Log Koc:  6.634 

 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 = 3.560 (BCF = 3628)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+014  hours   (5.692E+012 days)
    Half-Life from Model Lake :  1.49E+015  hours   (6.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       6.01e-007       0.67         1000       
   Water     3.93            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.35e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement