ChemSpider 2D Image | 2-Methyl-8-quinolinyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate | C19H15NO4

2-Methyl-8-quinolinyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID566559

More details:

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

1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-, 2-methyl-8-quinolinyl ester [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxine-6-carboxylate de 2-méthyl-8-quinoléinyle [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid 2-methyl-quinolin-8-yl ester
2-Methyl-8-chinolinyl-2,3-dihydro-1,4-benzodioxin-6-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-8-quinolinyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate [ACD/IUPAC Name]
2-methylquinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
(2-METHYLQUINOLIN-8-YL) 2,3-DIHYDRO-1,4-BENZODIOXINE-7-CARBOXYLATE
2-methylquinolin-8-yl 2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylate
337931-92-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/13164049 [DBID]
BAS 01412275 [DBID]
MLS000032232 [DBID]
SMR000010523 [DBID]
ZINC00238170 [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: 517.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.00
    ACD/KOC (pH 5.5): 1952.91
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.83
    ACD/KOC (pH 7.4): 1958.72
    Polar Surface Area: 58 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 245.4±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  5.321
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0872
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6370
   Biowin6 (MITI Non-Linear Model):   0.5205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1695 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+004
      Log Koc:  4.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.219 (BCF = 165.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.762E+008  hours   (1.567E+007 days)
    Half-Life from Model Lake : 4.104E+009  hours   (1.71E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       8.45e-005       5.22         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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