ChemSpider 2D Image | 2-[(4-Chlorophenyl)amino]-3-(4-morpholinyl)-1,4-naphthoquinone | C20H17ClN2O3

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

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID2124186

More details:






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

1,4-Naphthalenedione, 2-[(4-chlorophenyl)amino]-3-(4-morpholinyl)- [ACD/Index Name]
2-[(4-Chlorophenyl)amino]-3-(4-morpholinyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-[(4-Chlorophényl)amino]-3-(4-morpholinyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[(4-Chlorophenyl)amino]-3-(morpholin-4-yl)-1,4-naphthoquinone
2-[(4-Chlorphenyl)amino]-3-(4-morpholinyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-((4-chlorophenyl)amino)-3-morpholinonaphthalene-1,4-dione
2-(4-chloroanilino)-3-morpholin-4-ylnaphthalene-1,4-dione
2-[(4-chlorophenyl)amino]-3-(4-morpholinyl)naphthoquinone
2-[(4-chlorophenyl)amino]-3-(morpholin-4-yl)naphthalene-1,4-dione
3-[(4-chlorophenyl)amino]-2-morpholin-4-ylnaphthalene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0020958.P001 [DBID]
CBMicro_021060 [DBID]
EU-0074419 [DBID]
ZINC04173238 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 516.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.0±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.95
ACD/KOC (pH 5.5): 1811.29
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.95
ACD/KOC (pH 7.4): 1811.29
Polar Surface Area: 59 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 257.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  45
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1366.1 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 :   4.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6997  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2399
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2034
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 17.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  4.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8741 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 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): 0.988 (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 = 1.194 (BCF = 15.64)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+012  hours   (9.581E+010 days)
    Half-Life from Model Lake : 2.508E+013  hours   (1.045E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       8.32e-008       1.6          1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr




                    

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