ChemSpider 2D Image | 7-pyridin-3-yl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid | C17H12N2O4

7-pyridin-3-yl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

  • Molecular FormulaC17H12N2O4
  • Average mass308.288 Da
  • Monoisotopic mass308.079712 Da
  • ChemSpider ID10825977

More details:

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

1,4-Dioxino[2,3-g]quinoline-9-carboxylic acid, 2,3-dihydro-7-(3-pyridinyl)- [ACD/Index Name]
7-(3-Pyridinyl)-2,3-dihydro[1,4]dioxino[2,3-g]chinolin-9-carbonsäure [German] [ACD/IUPAC Name]
7-(3-Pyridinyl)-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid [ACD/IUPAC Name]
7-pyridin-3-yl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
Acide 7-(3-pyridinyl)-2,3-dihydro[1,4]dioxino[2,3-g]quinoléine-9-carboxylique [French] [ACD/IUPAC Name]
7-(pyridin-3-yl)-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
7-(pyridin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
7-(pyridin-3-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
7-Pyridin-3-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
924190-65-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 554.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.3±30.1 °C
    Index of Refraction: 1.687
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.43
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 216.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  60.04
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-018  atm-m3/mole
   Group Method:   8.10E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -16.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8869
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6259
   Biowin6 (MITI Non-Linear Model):   0.3941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1907
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 18.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  1.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3605 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3565
      Log Koc:  3.552 

 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: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.269E+013  hours   (5.288E+011 days)
    Half-Life from Model Lake : 1.385E+014  hours   (5.769E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       4.85e-008       4.72         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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