ChemSpider 2D Image | 1,4-DI(P-TOLUIDINO)ANTHRAQUINONE | C28H22N2O2

1,4-DI(P-TOLUIDINO)ANTHRAQUINONE

  • Molecular FormulaC28H22N2O2
  • Average mass418.487 Da
  • Monoisotopic mass418.168121 Da
  • ChemSpider ID29146

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

1,4-Bis[(4-methylphenyl)amino]-9,10-anthracenedione
1,4-Bis[(4-methylphenyl)amino]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis[(4-methylphenyl)amino]-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis[(4-méthylphényl)amino]-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-Bis[(4-methylphenyl)amino]anthra-9,10-quinone
1,4-DI(P-TOLUIDINO)ANTHRAQUINONE
128-80-3 [RN]
204-909-5 [EINECS]
9,10-Anthracenedione, 1,4-bis[(4-methylphenyl)amino]- [ACD/Index Name]
1, 4-Bis(p-tolylamine)anthraquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

211982_SIAL [DBID]
AIDS292270 [DBID]
AIDS-292270 [DBID]
BRN 2227927 [DBID]
C.I. 61565 [DBID]
CI 61565 [DBID]
NSC 84207 [DBID]
NSC84207 [DBID]
ZINC03861500 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 197.0±31.7 °C
Index of Refraction: 1.714
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14934.81
ACD/KOC (pH 5.5): 33843.83
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14934.86
ACD/KOC (pH 7.4): 33843.94
Polar Surface Area: 58 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 323.7±3.0 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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    MP  (exp database):  218 deg C
    Subcooled liquid VP: 8.09E-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):  6.975e-006
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5841e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  -14.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2038
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8098  (months      )
   Biowin4 (Primary Survey Model) :   2.8457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4148
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5829
 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):  1.08E-008 Pa (8.09E-011 mm Hg)
  Log Koa (Koawin est  ): 22.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  278 
       Octanol/air (Koa) model:  2E+010 
   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 = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   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    :  3.952E+005
      Log Koc:  5.597 

 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 = 1.661 (BCF = 45.79)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.148E+012  hours   (3.395E+011 days)
    Half-Life from Model Lake : 8.889E+013  hours   (3.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       2.01e-006       1.28         1000       
   Water     1.15            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.25e+003 hr




                    

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