fludioxonil C12H6F2N2O2 structure

C12H6F2N2O2 structure
Molecular Formula C12H6F2N2O2
Average mass 248.185 Da
Density 1.6±0.1 g/cm3
Boiling Point 420.4±45.0 °C at 760 mmHg
Flash Point 208.0±28.7 °C
Molar Refractivity 56.3±0.4 cm3
Polarizability 22.3±0.5 10-24cm3
Surface Tension 62.3±5.0 dyne/cm
Molar Volume 159.7±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-31081]
    • Safety:

      20/21/22 Novochemy
      [NC-31081]
      20/21/36/37/39 Novochemy
      [NC-31081]
      GHS07; GHS09 Novochemy
      [NC-31081]
      H332; H403 Novochemy
      [NC-31081]
      IRRITANT Matrix Scientific 093699
      P332+P313; P305+P351+P338 Novochemy
      [NC-31081]
      R52/53 Novochemy
      [NC-31081]
      Warning Novochemy
      [NC-31081]
  • Gas Chromatography
    • Retention Index (Kovats):

      1933 (estimated with error: 89) NIST Spectra mainlib_372975, replib_318713
    • Retention Index (Normal Alkane):

      2121.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 131341861; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2169 (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: 131341861; 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
      2167.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 131341861; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2200.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 131341861; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2161.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 131341861; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2170.1 (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: 131341861; 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: 1.6±0.1 g/cm3
Boiling Point: 420.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 56.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.78
ACD/KOC (pH 5.5): 595.05
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.78
ACD/KOC (pH 7.4): 595.05
Polar Surface Area: 58 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 159.7±5.0 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) = 3.83
 Log Kow (Exper. database match) = 4.12
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 382.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 143.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.14E-007 (Modified Grain method)
 MP (exp database): 199.8 deg C
 VP (exp database): 2.93E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 1.57E-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): 3.985
 log Kow used: 4.12 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.8 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.56063 mg/L
 Wat Sol (Exper. database match) = 1.80
 Exper. Ref: TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.32E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.12 (exp database)
 Log Kaw used: -7.663 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 11.783
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0163
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2400 (months )
 Biowin4 (Primary Survey Model) : 3.4253 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5794
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3807
 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): 2.09E-005 Pa (1.57E-007 mm Hg)
 Log Koa (Koawin est ): 11.783
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.143 
 Octanol/air (Koa) model: 0.149 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.838 
 Mackay model : 0.92 
 Octanol/air (Koa) model: 0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.5511 E-12 cm3/molecule-sec
 Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.230 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1551
 Log Koc: 3.191 

 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 = 2.472 (BCF = 296.8)
 log Kow used: 4.12 (expkow database)

 Volatilization from Water:
 Henry LC: 5.32E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.734E+006 hours (7.224E+004 days)
 Half-Life from Model Lake : 1.891E+007 hours (7.881E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 35.83 percent
 Total biodegradation: 0.37 percent
 Total sludge adsorption: 35.46 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 0.00285 4.46 1000 
 Water 8.45 1.44e+003 1000 
 Soil 88.2 2.88e+003 1000 
 Sediment 3.39 1.3e+004 0 
 Persistence Time: 2.9e+003 hr




 

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