ChemSpider 2D Image | 8-Chloro-4-(2-chloro-4-fluorophenoxy)quinoline | C15H8Cl2FNO

8-Chloro-4-(2-chloro-4-fluorophenoxy)quinoline

  • Molecular FormulaC15H8Cl2FNO
  • Average mass308.134 Da
  • Monoisotopic mass306.996704 Da
  • ChemSpider ID115214

More details:

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

8-Chlor-4-(2-chlor-4-fluorphenoxy)chinolin [German] [ACD/IUPAC Name]
8-Chloro-4-(2-chloro-4-fluorophénoxy)quinoléine [French] [ACD/IUPAC Name]
8-Chloro-4-(2-chloro-4-fluorophenoxy)quinoline [ACD/IUPAC Name]
8-Chloro-4-(2-chloro-4-fluoro-phenoxy)-quinoline
Quinoline, 8-chloro-4-(2-chloro-4-fluorophenoxy)- [ACD/Index Name]
124495-31-4 [RN]
8-chloro-4-(2-chloro-4-fluorophenoxy) quinoline
LY214352
LY-214352

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

AIDS057064 [DBID]
AIDS-057064 [DBID]
LY 214352 [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: 400.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 195.9±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5928.50
ACD/KOC (pH 5.5): 17465.42
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5932.63
ACD/KOC (pH 7.4): 17477.58
Polar Surface Area: 22 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 215.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.7956
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-009  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.374E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4421
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6400  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0861
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5539
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.0441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8155 E-12 cm3/molecule-sec
      Half-Life =     1.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+005
      Log Koc:  5.110 

 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 = 3.033 (BCF = 1080)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6231  hours   (259.6 days)
    Half-Life from Model Lake : 6.812E+004  hours   (2838 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.108           37.7         1000       
   Water     4.03            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  14              3.89e+004    0          
     Persistence Time: 6.73e+003 hr

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