ChemSpider 2D Image | quinoxyfen | C15H8Cl2FNO

quinoxyfen

  • Molecular FormulaC15H8Cl2FNO
  • Average mass308.134 Da
  • Monoisotopic mass306.996704 Da
  • ChemSpider ID2635909

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

(5,7-Dichloro-4-quinolyl) (4-fluorophenyl) ether
11339818 [Beilstein]
124495-18-7 [RN]
5,7-Dichlor-4-(4-fluorphenoxy)chinolin [German] [ACD/IUPAC Name]
5,7-Dichloro-4-(4-fluorophénoxy)quinoléine [French] [ACD/IUPAC Name]
5,7-Dichloro-4-(4-fluorophenoxy)quinoline [ACD/IUPAC Name]
Legend [Trade name]
Quinoline, 5,7-dichloro-4-(4-fluorophenoxy)- [ACD/Index Name]
quinoxyfen [BSI] [ISO]
quinoxyfène [French] [ISO]
More...

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

46439_RIEDEL [DBID]
DE 795 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew i n cereals. ChEBI CHEBI:82040
  • Gas Chromatography
    • Retention Index (Kovats):

      2323 (estimated with error: 89) NIST Spectra mainlib_366494, replib_378658
    • Retention Index (Normal Alkane):

      2347 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 124495187; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2353 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 124495187; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2326.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 124495187; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 423.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 209.7±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: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11009.19
ACD/KOC (pH 5.5): 27188.95
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11034.31
ACD/KOC (pH 7.4): 27251.00
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) =  5.69
    Log Kow (Exper. database match) =  4.66
       Exper. Ref:  Tomlin CDS (2003)

 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):  1.87E-006  (Modified Grain method)
    MP  (exp database):  106.7 deg C
    VP  (exp database):  1.50E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.64E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.153
       log Kow used: 4.66 (expkow database)
       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]:  6.576E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (exp database)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3541 E-12 cm3/molecule-sec
      Half-Life =     1.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.263E+005
      Log Koc:  5.101 

 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 = 2.888 (BCF = 773)
       log Kow used: 4.66 (expkow database)

 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:              64.11  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.125           48           1000       
   Water     4.35            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  9.7             3.89e+004    0          
     Persistence Time: 6.52e+003 hr




                    

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