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ChemSpider 2D Image | Flusilazole | C16H15F2N3Si

Flusilazole

  • Molecular FormulaC16H15F2N3Si
  • Average mass315.393 Da
  • Monoisotopic mass315.100342 Da
  • ChemSpider ID66326

More details:



Featured data source



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

1-[(Bis(4-fluorophenyl)methylsilyl)methyl]-1H-1,2,4-triazole
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole
1-{[Bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{[Bis(4-fluorophényl)(méthyl)silyl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-{[Bis(4-fluorphenyl)(methyl)silyl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[[bis(4-fluorophenyl)methylsilyl]methyl]- [ACD/Index Name]
5824097
85509-19-9 [RN]
dpx h6573
Flusilazole [BSI] [ISO] [Wiki]
More...

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

F3WG2VVD87 [DBID]
UNII-F3WG2VVD87 [DBID]
45753_RIEDEL [DBID]
BRN 5824097 [DBID]
Caswell No. 419K [DBID]
DPX 6573 [DBID]
EPA Pesticide Chemical Code 128835 [DBID]
PS2041_SUPELCO [DBID]
UNII:F3WG2VVD87 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Organofluoride; Food Toxin; Metabolite; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3850
    • Chemical Class:

      An organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by <ital>p</ital>-fluorophenyl groups and a hydrogen attached to one of the methyl groups i s replaced by a 1<element>H</element>-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. ChEBI CHEBI:81922
  • Gas Chromatography
    • Retention Index (Kovats):

      2058 (estimated with error: 89) NIST Spectra mainlib_318714, replib_320512, replib_215738, replib_378563, replib_320568
    • Retention Index (Normal Alkane):

      2184.1 (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: 96827348; 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
      2194.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 96827348; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      2202 (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: 96827348; 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
      2192.3 (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: 96827348; 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
      2185.6 (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: 96827348; 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
      2190.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 96827348; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±30.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 756.73
ACD/KOC (pH 5.5): 3996.91
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 760.51
ACD/KOC (pH 7.4): 4016.88
Polar Surface Area: 31 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 269.0±7.0 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) =  4.89
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    MP  (exp database):  54 deg C
    VP  (exp database):  2.93E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 5.67E-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):  6.902
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  54 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7.2

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.24 mg/L
    Wat Sol (Exper. database match) =  54.00
       Exper. Ref:  TOMLIN,C (1997); pH 7.2

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -4.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0594
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1718
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 8.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  5.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.00473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1618 E-12 cm3/molecule-sec
      Half-Life =     1.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.766E+006
      Log Koc:  6.247 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  5.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2057  hours   (85.7 days)
    Half-Life from Model Lake : 2.259E+004  hours   (941.1 days)

 Removal In Wastewater Treatment:
    Total removal:              18.46  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           41.7         1000       
   Water     6.47            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  1.23            3.89e+004    0          
     Persistence Time: 4.83e+003 hr




                    

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