ChemSpider 2D Image | Dioxidine | C10H10N2O4

Dioxidine

  • Molecular FormulaC10H10N2O4
  • Average mass222.197 Da
  • Monoisotopic mass222.064056 Da
  • ChemSpider ID26483

More details:

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

(1,4-dioxidoquinoxaline-2,3-diyl)dimethanol
16BOP9XE0F
17311-31-8 [RN]
2,3-Bis(hydroxymethyl)-1-oxochinoxalin-1-ium-4(1H)-olat [German] [ACD/IUPAC Name]
2,3-Bis(hydroxymethyl)-1-oxoquinoxalin-1-ium-4(1H)-olate [ACD/IUPAC Name]
2,3-Bis(hydroxyméthyl)-1-oxoquinoxalin-1-ium-4(1H)-olate [French] [ACD/IUPAC Name]
2,3-bis(hydroxymethyl)quinoxaline-1,4-diium-1,4-bis(olate)
Dioxidine
Dioxydine
MFCD00225753 [MDL number]
More...

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

AG-690/11354175 [DBID]
AIDS221858 [DBID]
AIDS-221858 [DBID]
BAS 00444481 [DBID]
CBDivE_002950 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_000060 [DBID]
SDCCGMLS-0064536.P001 [DBID]
ZINC02018052 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 87 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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-017  (Modified Grain method)
    Subcooled liquid VP: 2.28E-014 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):  1e+006
       log Kow used: -1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -19.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.8884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0258  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4928
   Biowin6 (MITI Non-Linear Model):   0.4218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3342
 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):  3.04E-012 Pa (2.28E-014 mm Hg)
  Log Koa (Koawin est  ): 17.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+005 
       Octanol/air (Koa) model:  1.73E+005 
   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 =  49.0726 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.345E+018  hours   (9.771E+016 days)
    Half-Life from Model Lake : 2.558E+019  hours   (1.066E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.89e-007       2.17         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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