ChemSpider 2D Image | 2-Ethoxy-3-methylquinoxaline | C11H12N2O

2-Ethoxy-3-methylquinoxaline

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID798593

More details:

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

2-Ethoxy-3-methylchinoxalin [German] [ACD/IUPAC Name]
2-Ethoxy-3-methylquinoxaline [ACD/IUPAC Name]
2-Éthoxy-3-méthylquinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-ethoxy-3-methyl- [ACD/Index Name]
T66 BN ENJ CO2 D1 [WLN]
57315-42-1 [RN]
MFCD01647448

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

MLS000554303 [DBID]
SMR000146620 [DBID]
ZINC00499575 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 276.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 95.5±15.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.67
    ACD/KOC (pH 5.5): 594.15
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.68
    ACD/KOC (pH 7.4): 594.22
    Polar Surface Area: 35 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 166.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  106.3
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  921.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.567E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.4136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2070
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 8.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  3.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.00287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3601 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432.3
      Log Koc:  2.636 

 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 = 1.711 (BCF = 51.39)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3571  hours   (148.8 days)
    Half-Life from Model Lake : 3.908E+004  hours   (1628 days)

 Removal In Wastewater Treatment:
    Total removal:               6.97  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            14.8         1000       
   Water     17.4            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.532           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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