ChemSpider 2D Image | 2-Benzyl-3-(3,5-dichlorophenoxy)quinoxaline | C21H14Cl2N2O

2-Benzyl-3-(3,5-dichlorophenoxy)quinoxaline

  • Molecular FormulaC21H14Cl2N2O
  • Average mass381.255 Da
  • Monoisotopic mass380.048309 Da
  • ChemSpider ID2537545

More details:

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

2-Benzyl-3-(3,5-dichlorophenoxy)quinoxaline [ACD/IUPAC Name]
2-Benzyl-3-(3,5-dichlorophénoxy)quinoxaline [French] [ACD/IUPAC Name]
2-Benzyl-3-(3,5-dichlorphenoxy)chinoxalin [German] [ACD/IUPAC Name]
Quinoxaline, 2-(3,5-dichlorophenoxy)-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-2-quinoxalinyl 3,5-dichlorophenyl ether
672949-53-0 [RN]
MFCD02186881 [MDL number]

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

Bionet1_004290 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 253.2±28.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.71
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 74611.88
    ACD/KOC (pH 5.5): 107037.45
    ACD/LogD (pH 7.4): 6.71
    ACD/BCF (pH 7.4): 74611.96
    ACD/KOC (pH 7.4): 107037.57
    Polar Surface Area: 35 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 283.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  0.03825
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.1404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8325  (months      )
   Biowin4 (Primary Survey Model) :   2.9805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8392
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5881 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.65E+005
      Log Koc:  5.752 

 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 = 3.825 (BCF = 6688)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+005  hours   (1.713E+004 days)
    Half-Life from Model Lake : 4.486E+006  hours   (1.869E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0824          22.2         1000       
   Water     2.99            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  49.5            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

    Click to predict properties on the Chemicalize site


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