ChemSpider 2D Image | 2-(4-Chloro-3-fluorophenoxy)-3-methylquinoxaline | C15H10ClFN2O

2-(4-Chloro-3-fluorophenoxy)-3-methylquinoxaline

  • Molecular FormulaC15H10ClFN2O
  • Average mass288.704 Da
  • Monoisotopic mass288.046570 Da
  • ChemSpider ID1231369

More details:

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

2-(4-Chlor-3-fluorphenoxy)-3-methylchinoxalin [German] [ACD/IUPAC Name]
2-(4-Chloro-3-fluorophenoxy)-3-methylquinoxaline [ACD/IUPAC Name]
2-(4-Chloro-3-fluorophénoxy)-3-méthylquinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-(4-chloro-3-fluorophenoxy)-3-methyl- [ACD/Index Name]
477870-89-6 [RN]
4-chloro-3-fluorophenyl 3-methyl-2-quinoxalinyl ether
MFCD02082988 [MDL number]

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

Bionet2_000601 [DBID]
ZINC01406418 [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: 391.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 190.3±27.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2303.11
    ACD/KOC (pH 5.5): 8878.52
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2303.11
    ACD/KOC (pH 7.4): 8878.53
    Polar Surface Area: 35 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 213.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  9.406
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1957
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8146  (months      )
   Biowin4 (Primary Survey Model) :   3.2879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4280
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4047 E-12 cm3/molecule-sec
      Half-Life =     1.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.369E+004
      Log Koc:  4.136 

 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 = 2.168 (BCF = 147.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+004  hours   (764.8 days)
    Half-Life from Model Lake : 2.004E+005  hours   (8350 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.193           47.5         1000       
   Water     10.1            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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