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ChemSpider 2D Image | Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylate | C20H18N2O4

Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylate

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID890931

More details:






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

3-Quinolinecarboxylic acid, 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-, ethyl ester [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylic acid ethyl ester
Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3-carboxylate
Ethyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-chinolincarboxylat [German] [ACD/IUPAC Name]
307535-76-8 [RN]
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3-carboxylic acid ethyl ester
4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-quinoline-3-carboxylic acid ethyl ester
AC1LK3BM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15030325 [DBID]
EU-0074551 [DBID]
MLS000573233 [DBID]
SMR000194734 [DBID]
ZINC00706843 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 479.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.6±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2228.82
ACD/KOC (pH 5.5): 8453.68
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2435.69
ACD/KOC (pH 7.4): 9238.34
Polar Surface Area: 70 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 266.1±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.2368
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4013
   Biowin6 (MITI Non-Linear Model):   0.1369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0291
 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):  7.04E-006 Pa (5.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  5.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4708 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.084E+004
      Log Koc:  4.035 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.281 (BCF = 1910)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.192E+011  hours   (2.58E+010 days)
    Half-Life from Model Lake : 6.755E+012  hours   (2.814E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       2.42e-007       1.02         1000       
   Water     7.26            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.39e+003 hr




                    

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