ChemSpider 2D Image | 3-[[3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid | C21H18N2O5

3-[[3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID1157992

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

3-[[3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid
3-{[3-(4-Morpholinyl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]amino}benzoic acid [ACD/IUPAC Name]
3-{[3-(4-Morpholinyl)-1,4-dioxo-1,4-dihydro-2-naphthalinyl]amino}benzoesäure [German] [ACD/IUPAC Name]
Acide 3-{[3-(4-morpholinyl)-1,4-dioxo-1,4-dihydro-2-naphtalényl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[1,4-dihydro-3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]- [ACD/Index Name]
3-((3-morpholino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzoic acid
3-(3-Morpholin-4-yl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylamino)-benzoic acid
3-[(1,4-diketo-3-morpholino-2-naphthyl)amino]benzoic acid
3-[(3-morpholin-4-yl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoic acid
3-[(3-morpholin-4-yl-1,4-dioxo-2-naphthyl)amino]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2851/0120311 [DBID]
ChemDiv1_024348 [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: 584.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 307.6±30.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 49.17
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.25
    Polar Surface Area: 96 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 76.3±3.0 dyne/cm
    Molar Volume: 258.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.14E-010 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):  17.31
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1380.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -18.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0284
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0075  (months      )
   Biowin4 (Primary Survey Model) :   2.8590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1025
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5355
 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):  4.19E-008 Pa (3.14E-010 mm Hg)
  Log Koa (Koawin est  ): 21.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.7 
       Octanol/air (Koa) model:  2.79E+008 
   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 = 158.5767 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.17
      Log Koc:  1.048 

 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: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.563E+016  hours   (3.568E+015 days)
    Half-Life from Model Lake : 9.342E+017  hours   (3.892E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.32e-010       1.6          1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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