ChemSpider 2D Image | 2-(4-Methylphenoxy)quinoxaline | C15H12N2O

2-(4-Methylphenoxy)quinoxaline

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID3417960

More details:

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

2-(4-Methylphenoxy)chinoxalin [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)quinoxaline [ACD/IUPAC Name]
2-(4-Méthylphénoxy)quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-(4-methylphenoxy)- [ACD/Index Name]
4-methylphenyl 2-quinoxalinyl ether
52598-55-7 [RN]
MFCD00138685 [MDL number]

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

Bionet2_000275 [DBID]
MLS000543113 [DBID]
SMR000169082 [DBID]
ZINC03016009 [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: 380.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 127.9±13.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 718.53
    ACD/KOC (pH 5.5): 3856.96
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 718.53
    ACD/KOC (pH 7.4): 3856.97
    Polar Surface Area: 35 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 196.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.15E-005 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):  18.73
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3199
   Biowin6 (MITI Non-Linear Model):   0.1702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2165
 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):  0.0042 Pa (3.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.000502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  0.0386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2147 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5007
      Log Koc:  3.700 

 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 = 2.164 (BCF = 146)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+004  hours   (598.1 days)
    Half-Life from Model Lake : 1.567E+005  hours   (6530 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.279           22.9         1000       
   Water     13.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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