ChemSpider 2D Image | 1-Phenyl-3-(2-propenyl)-4-acetoxy-1,8-naphthyridin-2(1H)-one | C19H16N2O3

1-Phenyl-3-(2-propenyl)-4-acetoxy-1,8-naphthyridin-2(1H)-one

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID128779

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

1,8-Naphthyridin-2(1H)-one, 4-(acetyloxy)-1-phenyl-3-(2-propen-1-yl)- [ACD/Index Name]
1-Phenyl-3-(2-propenyl)-4-acetoxy-1,8-naphthyridin-2(1H)-one
2-oxo-1-phenyl-3-(prop-2-en-1-yl)-1,2-dihydro-1,8-naphthyridin-4-yl acetate
3-Allyl-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridin-4-yl acetate [ACD/IUPAC Name]
3-Allyl-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridin-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-allyl-2-oxo-1-phényl-1,2-dihydro-1,8-naphtyridin-4-yle [French] [ACD/IUPAC Name]
(2-oxo-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-4-yl) acetate
1-PHENYL-3-(2-ALLYL)-4-ACETOXY-1,8-NAPHTHYRIDIN-2(1H)-ONE
3-allyl-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridin-4-yl acetate(WXG02660)
89108-58-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sch 33303 [DBID]
Sch-3303 [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: 493.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.1±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.25
    ACD/KOC (pH 5.5): 928.33
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.25
    ACD/KOC (pH 7.4): 928.36
    Polar Surface Area: 60 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 249.5±5.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  4.354
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.314 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2617
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4078 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.057E+009  hours   (2.524E+008 days)
    Half-Life from Model Lake : 6.608E+010  hours   (2.753E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       1.17e-005       1.17         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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