tetraconazole C13H11Cl2F4N3O structure

C13H11Cl2F4N3O structure
Molecular Formula C13H11Cl2F4N3O
Average mass 372.146 Da
Density 1.5±0.1 g/cm3
Boiling Point 438.4±55.0 °C at 760 mmHg
Flash Point 219.0±31.5 °C
Molar Refractivity 78.0±0.5 cm3
Polarizability 30.9±0.5 10-24cm3
Surface Tension 37.8±7.0 dyne/cm
Molar Volume 247.2±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1938 (estimated with error: 89) NIST Spectra mainlib_373129, replib_366526
    • Retention Index (Normal Alkane):

      1998 (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: 112281773; 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
      1985.6 (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: 112281773; 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):

      2013 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 112281773; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 438.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.0±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.61
ACD/KOC (pH 5.5): 2464.07
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 385.54
ACD/KOC (pH 7.4): 2470.08
Polar Surface Area: 40 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 247.2±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) = 4.25
 Log Kow (Exper. database match) = 3.56
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 358.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.22E-005 (Modified Grain method)
 MP (exp database): 6 deg C
 VP (exp database): 1.35E-06 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.142
 log Kow used: 3.56 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 156 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.8416 mg/L
 Wat Sol (Exper. database match) = 156.00
 Exper. Ref: TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.20E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.24E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.718E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.56 (exp database)
 Log Kaw used: -6.761 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.321
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2711
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6679 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7484 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1646
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2323
 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): 0.00018 Pa (1.35E-006 mm Hg)
 Log Koa (Koawin est ): 10.321
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0167 
 Octanol/air (Koa) model: 0.00514 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.376 
 Mackay model : 0.571 
 Octanol/air (Koa) model: 0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9917 E-12 cm3/molecule-sec
 Half-Life = 0.973 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.677 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.252E+005
 Log Koc: 5.098 

 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 = 2.041 (BCF = 110)
 log Kow used: 3.56 (expkow database)

 Volatilization from Water:
 Henry LC: 4.24E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.664E+005 hours (1.11E+004 days)
 Half-Life from Model Lake : 2.906E+006 hours (1.211E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 14.47 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 14.27 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 0.00724 23.4 1000 
 Water 4.78 4.32e+003 1000 
 Soil 94.6 8.64e+003 1000 
 Sediment 0.615 3.89e+004 0 
 Persistence Time: 7.44e+003 hr




 

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