ChemSpider 2D Image | N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]glycine | C15H14N2O6

N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]glycine

  • Molecular FormulaC15H14N2O6
  • Average mass318.281 Da
  • Monoisotopic mass318.085175 Da
  • ChemSpider ID6327222

More details:

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

Glycine, N-[(5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinolin-7-yl)carbonyl]- [ACD/Index Name]
N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-yl)carbonyl]glycin [German] [ACD/IUPAC Name]
N-[(5-Éthyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléin-7-yl)carbonyl]glycine [French] [ACD/IUPAC Name]
N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]glycine [ACD/IUPAC Name]
({5-ETHYL-8-OXO-2H-[1,3]DIOXOLO[4,5-G]QUINOLIN-7-YL}FORMAMIDO)ACETIC ACID
[(5-Ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)-amino]-acetic acid
2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid
2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)acetic acid
2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetic acid
97515-38-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 646.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 345.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): -1.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 215.1±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  437.1
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36361 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.869E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -18.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8235  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6380
   Biowin6 (MITI Non-Linear Model):   0.3499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0677
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 20.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  8.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2997 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+017  hours   (1.588E+016 days)
    Half-Life from Model Lake : 4.159E+018  hours   (1.733E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.3e-011        1.89         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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