ChemSpider 2D Image | 1-Ethyl-3-[(E)-2-(2-naphthyl)vinyl]-2-oxo-1,2-dihydro-6-quinoxalinecarboxylate | C23H17N2O3

1-Ethyl-3-[(E)-2-(2-naphthyl)vinyl]-2-oxo-1,2-dihydro-6-quinoxalinecarboxylate

  • Molecular FormulaC23H17N2O3
  • Average mass369.393 Da
  • Monoisotopic mass369.124481 Da
  • ChemSpider ID7331848

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1-Ethyl-3-[(E)-2-(2-naphthyl)vinyl]-2-oxo-1,2-dihydro-6-chinoxalincarboxylat [German] [ACD/IUPAC Name]
1-Ethyl-3-[(E)-2-(2-naphthyl)vinyl]-2-oxo-1,2-dihydro-6-quinoxalinecarboxylate [ACD/IUPAC Name]
1-Éthyl-3-[(E)-2-(2-naphtyl)vinyl]-2-oxo-1,2-dihydro-6-quinoxalinecarboxylate [French] [ACD/IUPAC Name]
6-Quinoxalinecarboxylic acid, 1-ethyl-1,2-dihydro-3-[(E)-2-(2-naphthalenyl)ethenyl]-2-oxo-, ion(1-) [ACD/Index Name]

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

ZINC07916523 [DBID]

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

Density:
Boiling Point: 633.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 110.93
ACD/KOC (pH 5.5): 405.27
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 12.41
Polar Surface Area: 73 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.6498
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06854 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 :   2.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9582
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2582
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6211
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  6.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2674 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.8674 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.488 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.367 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.352E+004
      Log Koc:  4.371 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.872E+010  hours   (1.613E+009 days)
    Half-Life from Model Lake : 4.224E+011  hours   (1.76E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00294         2.67         1000       
   Water     10.1            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.77            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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