ChemSpider 2D Image | 2-[(4-Methylphenyl)amino]-3-(4-morpholinyl)-1,4-naphthoquinone | C21H20N2O3

2-[(4-Methylphenyl)amino]-3-(4-morpholinyl)-1,4-naphthoquinone

  • Molecular FormulaC21H20N2O3
  • Average mass348.395 Da
  • Monoisotopic mass348.147400 Da
  • ChemSpider ID2167439

More details:

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

1,4-Naphthalenedione, 2-[(4-methylphenyl)amino]-3-(4-morpholinyl)- [ACD/Index Name]
2-[(4-Methylphenyl)amino]-3-(4-morpholinyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)amino]-3-(4-morpholinyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-[(4-Méthylphényl)amino]-3-(4-morpholinyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[(4-Methylphenyl)amino]-3-(morpholin-4-yl)-1,4-naphthoquinone
2-(4-methylanilino)-3-morpholin-4-ylnaphthalene-1,4-dione
2-[(4-methylphenyl)amino]-3-(4-morpholinyl)naphthoquinone
2-[(4-methylphenyl)amino]-3-(morpholin-4-yl)-1,4-dihydronaphthalene-1,4-dione
2-[(4-methylphenyl)amino]-3-(morpholin-4-yl)naphthalene-1,4-dione
2-Morpholin-4-yl-3-p-tolylamino-[1,4]naphthoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03569763 [DBID]
MLS000557780 [DBID]
SMR000178047 [DBID]
ZINC04063181 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 504.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.2±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.74
    ACD/KOC (pH 5.5): 1279.09
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.74
    ACD/KOC (pH 7.4): 1279.10
    Polar Surface Area: 59 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 262.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  72.47
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1893.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -13.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1364
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9110  (months      )
   Biowin4 (Primary Survey Model) :   2.8260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1438
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1729
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.8478 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.5
      Log Koc:  2.315 

 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 = 1.119 (BCF = 13.17)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+012  hours   (6.246E+010 days)
    Half-Life from Model Lake : 1.635E+013  hours   (6.814E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.19e-007       1.28         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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