ChemSpider 2D Image | MFCD00097796 | C16H10N2O2

MFCD00097796

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID206217

More details:

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

2,3-Di(2-furyl)chinoxalin [German] [ACD/IUPAC Name]
2,3-Di(2-furyl)quinoxaline [ACD/IUPAC Name]
2,3-Di(2-furyl)quinoxaline [French] [ACD/IUPAC Name]
MFCD00097796
Quinoxaline, 2,3-di-2-furanyl- [ACD/Index Name]
2-(3-(2-furyl)quinoxalin-2-yl)furan
2,3-bis(2-furanyl)quinoxaline
2,3-bis(2-furyl)quinoxaline
2,3-bis(furan-2-yl)quinoxaline
2,3-di(furan-2-yl)quinoxaline
More...

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

BAS 00268984 [DBID]
CBDivE_014398 [DBID]
Maybridge1_001951 [DBID]
MLS000097921 [DBID]
NSC38592 [DBID]
SMR000060556 [DBID]
ZINC00188598 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 360.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 117.2±14.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.48
    ACD/KOC (pH 5.5): 1259.63
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.48
    ACD/KOC (pH 7.4): 1259.63
    Polar Surface Area: 52 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 206.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-006 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):  26.05
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.856E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1987 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.528E+004
      Log Koc:  4.931 

 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 = 1.905 (BCF = 80.42)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+005  hours   (2.366E+004 days)
    Half-Life from Model Lake : 6.194E+006  hours   (2.581E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.015           1.79         1000       
   Water     13              900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.712           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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