ChemSpider 2D Image | Pararosaniline | C19H17N3

Pararosaniline

  • Molecular FormulaC19H17N3
  • Average mass287.358 Da
  • Monoisotopic mass287.142242 Da
  • ChemSpider ID10819

More details:






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

20N4C0M8NM
4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)phenylamine
4,4'-[(4-Imino-2,5-cyclohexadien-1-yliden)methylen]dianilin [German] [ACD/IUPAC Name]
4,4'-[(4-Imino-2,5-cyclohexadien-1-ylidene)methylene]dianiline [ACD/IUPAC Name]
4,4'-[(4-Imino-2,5-cyclohexadién-1-ylidène)méthylène]dianiline [French] [ACD/IUPAC Name]
4,4'-[(4-Iminocyclohexa-2,5-dien-1-ylidene)methylene]dianiline
479-73-2 [RN]
Benzenamine, 4-((4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-
Benzenamine, 4,4'-[(4-imino-2,5-cyclohexadien-1-ylidene)methylene]bis- [ACD/Index Name]
Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS155876 [DBID]
AIDS-155876 [DBID]
NCGC00013110 [DBID]
NCI60_000112 [DBID]
NCIStruc1_001010 [DBID]
NCIStruc2_000958 [DBID]
NSC10460 [DBID]
NSC-10460 [DBID]
NSC10460 (HYDROCHLORIDE) [DBID]
ZINC03861799 [DBID]
  • Miscellaneous
    • Chemical Class:

      An imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'para rosaniline'. ChEBI CHEBI:75372

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 568.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.44
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 84.16
Polar Surface Area: 76 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 243.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  1.791e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89309 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 :   6.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.955E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1432
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3677
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7771
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.7900 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.672 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): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.156E+005
      Log Koc:  5.499 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+009  hours   (6.858E+007 days)
    Half-Life from Model Lake : 1.796E+010  hours   (7.482E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       7.77e-005       0.168        1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.431           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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