ChemSpider 2D Image | 2-[(4-Ethoxyphenyl)amino]-3-(1-piperidinyl)-1,4-naphthoquinone | C23H24N2O3

2-[(4-Ethoxyphenyl)amino]-3-(1-piperidinyl)-1,4-naphthoquinone

  • Molecular FormulaC23H24N2O3
  • Average mass376.448 Da
  • Monoisotopic mass376.178680 Da
  • ChemSpider ID2167446

More details:

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

1,4-Naphthalenedione, 2-[(4-ethoxyphenyl)amino]-3-(1-piperidinyl)- [ACD/Index Name]
2-[(4-Ethoxyphenyl)amino]-3-(1-piperidinyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-[(4-Ethoxyphenyl)amino]-3-(1-piperidinyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-[(4-Éthoxyphényl)amino]-3-(1-pipéridinyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[(4-Ethoxyphenyl)amino]-3-(piperidin-1-yl)-1,4-naphthoquinone
2-((4-ethoxyphenyl)amino)-3-(piperidin-1-yl)naphthalene-1,4-dione
2-(4-ethoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
2-[(4-ethoxyphenyl)amino]-3-(1-piperidinyl)naphthoquinone
2-[(4-ethoxyphenyl)amino]-3-(piperidin-1-yl)-1,4-dihydronaphthalene-1,4-dione
2-[(4-ethoxyphenyl)amino]-3-(piperidin-1-yl)naphthalene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04063184 [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: 522.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.5±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 304.28
    ACD/KOC (pH 5.5): 2084.75
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 304.47
    ACD/KOC (pH 7.4): 2086.05
    Polar Surface Area: 59 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 295.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  1.499
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.251 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 :   7.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8744  (months      )
   Biowin4 (Primary Survey Model) :   2.9409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0054
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5394
 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):  8.23E-007 Pa (6.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  1.31E+005 
   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 = 140.2803 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3077
      Log Koc:  3.488 

 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 = 2.484 (BCF = 304.9)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+011  hours   (6.061E+009 days)
    Half-Life from Model Lake : 1.587E+012  hours   (6.611E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       5.96e-006       1.81         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

    Click to predict properties on the Chemicalize site


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