ChemSpider 2D Image | 1-(4-Nitroanilino)anthra-9,10-quinone | C20H12N2O4

1-(4-Nitroanilino)anthra-9,10-quinone

  • Molecular FormulaC20H12N2O4
  • Average mass344.320 Da
  • Monoisotopic mass344.079712 Da
  • ChemSpider ID548147

More details:

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

1-(4-Nitroanilino)anthra-9,10-quinone
1-(4-Nitro-phenylamino)-anthraquinone
1-[(4-Nitrophenyl)amino]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-[(4-Nitrophenyl)amino]-9,10-anthraquinone [ACD/IUPAC Name]
1-[(4-Nitrophényl)amino]-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-[(4-nitrophenyl)amino]- [ACD/Index Name]
Anthracene-9,10(9H,10H)-dione, 1-(4-nitrophenylamino)-

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

BAS 00719939 [DBID]
ZINC04797978 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 572.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±30.1 °C
Index of Refraction: 1.730
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1742.75
ACD/KOC (pH 5.5): 7272.32
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1742.75
ACD/KOC (pH 7.4): 7272.32
Polar Surface Area: 92 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 236.9±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-009 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):  0.002981
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0585
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0887  (months      )
   Biowin4 (Primary Survey Model) :   3.0898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3316
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4893
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 19.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  3.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3775 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2494
      Log Koc:  3.397 

 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 = 3.186 (BCF = 1536)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.434E+011  hours   (1.848E+010 days)
    Half-Life from Model Lake : 4.838E+012  hours   (2.016E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       1.28e-006       3.41         1000       
   Water     2.09            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 5.44e+003 hr

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