ChemSpider 2D Image | 2,3-Dimethoxyquinoxaline | C10H10N2O2

2,3-Dimethoxyquinoxaline

  • Molecular FormulaC10H10N2O2
  • Average mass190.199 Da
  • Monoisotopic mass190.074234 Da
  • ChemSpider ID206216

More details:

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

2,3-Dimethoxychinoxalin [German] [ACD/IUPAC Name]
2,3-Dimethoxyquinoxaline [ACD/IUPAC Name]
2,3-Diméthoxyquinoxaline [French] [ACD/IUPAC Name]
6333-43-3 [RN]
Quinoxaline, 2,3-dimethoxy- [ACD/Index Name]
[6333-43-3] [RN]
AC1L5W95
AC1Q4W82
AGN-PC-0JOCNU
BR-26212
More...

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

CCRIS 4693 [DBID]
ChemDiv3_008945 [DBID]
NSC38591 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 263.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 96.4±16.2 °C
Index of Refraction: 1.594
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.83
ACD/KOC (pH 5.5): 326.65
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.83
ACD/KOC (pH 7.4): 326.65
Polar Surface Area: 44 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 158.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000995 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):  324.3
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5059.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9208
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5704
   Biowin6 (MITI Non-Linear Model):   0.5497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6513
 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):  0.133 Pa (0.000995 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000816 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7388 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 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 = 1.265 (BCF = 18.42)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9742  hours   (405.9 days)
    Half-Life from Model Lake : 1.064E+005  hours   (4433 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.297           12.4         1000       
   Water     19.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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