ChemSpider 2D Image | 4-[(2-Oxo-2H-chromen-3-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone | C18H12N2O4

4-[(2-Oxo-2H-chromen-3-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC18H12N2O4
  • Average mass320.299 Da
  • Monoisotopic mass320.079712 Da
  • ChemSpider ID613501

More details:

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

2(1H)-Quinoxalinone, 3,4-dihydro-4-[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]- [ACD/Index Name]
4-[(2-Oxo-2H-chromen-3-yl)carbonyl]-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-[(2-Oxo-2H-chromen-3-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-[(2-Oxo-2H-chromén-3-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-[(2-oxo-2H-chromen-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
371141-86-5 [RN]
4-(2-oxo-2H-chromene-3-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
4-(2-oxo-2H-chromene-3-carbonyl)-3,4-dihydroquinoxalin-2(1H)-one
4-(2-oxochromene-3-carbonyl)-1,3-dihydroquinoxalin-2-one

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

EU-0046647 [DBID]
IFLab1_004797 [DBID]
ZINC00087136 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.21
    ACD/KOC (pH 5.5): 183.58
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.21
    ACD/KOC (pH 7.4): 183.59
    Polar Surface Area: 76 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 222.2±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  329.3
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -11.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1895
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5231  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4479
   Biowin6 (MITI Non-Linear Model):   0.2180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0848
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 11.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  0.0984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9032 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.860 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  944.8
      Log Koc:  2.975 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+010  hours   (4.835E+008 days)
    Half-Life from Model Lake : 1.266E+011  hours   (5.275E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00812         6.18         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 975 hr

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