ChemSpider 2D Image | 2,3-Quinoxalinedimethanol, 2,3-diacetate, 1,4-dioxide | C14H14N2O6

2,3-Quinoxalinedimethanol, 2,3-diacetate, 1,4-dioxide

  • Molecular FormulaC14H14N2O6
  • Average mass306.271 Da
  • Monoisotopic mass306.085175 Da
  • ChemSpider ID23318

More details:

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

(1,4-Dioxido-2,3-chinoxalindiyl)dimethylen-diacetat [German] [ACD/IUPAC Name]
(1,4-Dioxido-2,3-quinoxalinediyl)bis(methylene) diacetate [ACD/IUPAC Name]
(1,4-Dioxidoquinoxaline-2,3-diyl)bis(methylene) diacetate
10103-89-6 [RN]
2,3-Bis[(acetyloxy)methyl]-1-oxoquinoxalin-1-ium-4(1H)-olate
2,3-Quinoxalinedimethanol, 2,3-diacetate, 1,4-dioxide
2,3-Quinoxalinedimethanol, diacetate (ester), 1,4-dioxide [ACD/Index Name]
Diacétate de (1,4-dioxydo-2,3-quinoxalinediyl)diméthylène [French] [ACD/IUPAC Name]
(1,4-dioxidoquinoxaline-2,3-diyl)di(methylene) diacetate
(1,4-dioxidoquinoxaline-2,3-diyl)dimethanediyl diacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0330208 [DBID]
MLS000028079 [DBID]
SMR000039922 [DBID]
ZINC02286781 [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: 496.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.0±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.22
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.27
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.28
    Polar Surface Area: 104 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 223.0±7.0 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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 5.12E-013 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):  2.276e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9496
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6087
   Biowin6 (MITI Non-Linear Model):   0.5450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2532
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.83E-011 Pa (5.12E-013 mm Hg)
  Log Koa (Koawin est  ): 18.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+004 
       Octanol/air (Koa) model:  1.66E+006 
   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 =  45.3277 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  199.6
      Log Koc:  2.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.933E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.570  days   
  Kb Half-Life at pH 7:     115.705  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.496E+017  hours   (2.707E+016 days)
    Half-Life from Model Lake : 7.086E+018  hours   (2.953E+017 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       1.09e-007       1.49         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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