tebuconazole C16H22ClN3O structure

C16H22ClN3O structure
Molecular Formula C16H22ClN3O
Average mass 307.818 Da
Density 1.1±0.1 g/cm3
Boiling Point 476.9±55.0 °C at 760 mmHg
Flash Point 242.2±31.5 °C
Molar Refractivity 87.2±0.5 cm3
Polarizability 34.6±0.5 10-24cm3
Surface Tension 40.9±7.0 dyne/cm
Molar Volume 268.1±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-51/53-63 LKT Labs
      [T1605]
      H302, H411, H361fd LKT Labs
      [T1605]
      Harmful SynQuest 4H03-5-03
      Xn, N LKT Labs
      [T1605]
  • Gas Chromatography
    • Retention Index (Kovats):

      2309 (estimated with error: 89) NIST Spectra mainlib_291669, replib_290217, replib_318722, replib_378664
    • Retention Index (Normal Alkane):

      2354.5 (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: 107534963; 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
      2397 (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: 107534963; 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
      2398 (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: 107534963; 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
      2350.7 (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: 107534963; 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
      2375.7 (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: 107534963; 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
      2368.9 (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: 107534963; 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
      2390.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 107534963; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri
      2384.2 (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: 107534963; 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
    • Retention Index (Linear):

      2421 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 107534963; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Garland, S.M.; Menary, R.C.; Davies, N.W.; Oliver, G.S., Practical approaches to the analyses for pesticide residues in essential oils, A report for the Rural Industries Research and Development Corporation, RIRDC Publication No. 04/109, Rural Industries Research and Development Corporation, Barton, ACT, 2004., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 107534963; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Menary, R.C.; Garland, S.M., Determination of pesticide minimum residue limits in essential oils. Report No. 3, RIRDC Publication No 04/023, RIRDC Project No UT-23A, Rural Industries Research and Development Corporation, University of Tasmania, Australia, 2004, 50.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.2±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.96
ACD/KOC (pH 5.5): 2550.23
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.54
ACD/KOC (pH 7.4): 2579.11
Polar Surface Area: 51 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 268.1±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) = 3.89
 Log Kow (Exper. database match) = 3.70
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61E-008 (Modified Grain method)
 MP (exp database): 102.4 deg C
 VP (exp database): 1.28E-08 mm Hg at 20 deg C
 Subcooled liquid VP: 7.46E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.648
 log Kow used: 3.70 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 36 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 97.08 mg/L
 Wat Sol (Exper. database match) = 36.00
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.18E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.43E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.441E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.70 (exp database)
 Log Kaw used: -8.233 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 11.933
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1054
 Biowin2 (Non-Linear Model) : 0.0019
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8132 (months )
 Biowin4 (Primary Survey Model) : 2.8629 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0314
 Biowin6 (MITI Non-Linear Model): 0.0138
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1158
 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): 9.95E-006 Pa (7.46E-008 mm Hg)
 Log Koa (Koawin est ): 11.933
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.302 
 Octanol/air (Koa) model: 0.21 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.916 
 Mackay model : 0.96 
 Octanol/air (Koa) model: 0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.4765 E-12 cm3/molecule-sec
 Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.184 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.066E+004
 Log Koc: 4.315 

 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: 1.43E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.183E+006 hours (2.993E+005 days)
 Half-Life from Model Lake : 7.837E+007 hours (3.265E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 18.44 percent
 Total biodegradation: 0.23 percent
 Total sludge adsorption: 18.21 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 0.00125 22.4 1000 
 Water 8.89 1.44e+003 1000 
 Soil 89.8 2.88e+003 1000 
 Sediment 1.27 1.3e+004 0 
 Persistence Time: 2.86e+003 hr




 

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