ChemSpider 2D Image | 2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]quinoxaline | C26H18N2O4

2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]quinoxaline

  • Molecular FormulaC26H18N2O4
  • Average mass422.432 Da
  • Monoisotopic mass422.126648 Da
  • ChemSpider ID4835143

  • Double-bond stereo - Double-bond stereo

More details:

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

2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]chinoxalin [German] [ACD/IUPAC Name]
2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]quinoxaline [ACD/IUPAC Name]
2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2,3-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]- [ACD/Index Name]
2,3-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoxaline
77669-49-9 [RN]
Quinoxaline, 2,3-bis[2-(1,3-benzodioxol-5-yl)ethenyl]- [ACD/Index Name]

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

AP-939/40984211 [DBID]
ZINC08437545 [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: 595.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 206.7±20.4 °C
    Index of Refraction: 1.797
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 9071.22
    ACD/KOC (pH 5.5): 23685.71
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9071.26
    ACD/KOC (pH 7.4): 23685.82
    Polar Surface Area: 63 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 298.8±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.1402
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065478 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -11.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1155
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1320  (months      )
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0109
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7451
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  8.85E+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 = 371.7769 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 379.3769 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.714 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.299 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.869999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    39.469997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    61.416 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    41.810 Min (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    :  1.085E+004
      Log Koc:  4.035 

 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 = 3.086 (BCF = 1220)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+010  hours   (8.89E+008 days)
    Half-Life from Model Lake : 2.328E+011  hours   (9.698E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00111         0.412        1000       
   Water     6.82            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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