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triflumizole C15H15ClF3N3O structure – Flashcards

Flashcard maker : Keisha White

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₅H₁₅ClF₃N₃O
Average mass	345.747 Da
Density	1.3±0.1 g/cm³
Boiling Point	421.2±55.0 °C at 760 mmHg
Flash Point	208.6±31.5 °C
Molar Refractivity	82.6±0.5 cm³
Polarizability	32.7±0.5 10^-24cm³
Surface Tension	36.3±7.0 dyne/cm
Molar Volume	266.3±7.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  63.5 °C LKT Labs
  [T6932]
  
  63.5 °C Jean-Claude Bradley Open Melting Point Dataset 24392

Gas Chromatography

Retention Index (Kovats):

2182 (estimated with error: 89) NIST Spectra mainlib_292138, replib_366557, replib_378684, replib_290374, replib_320572, replib_320516

Retention Index (Normal Alkane):

2057 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 68694111; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

2093.1 (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: 68694111; 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

2067 (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: 68694111; 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

2981 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 68694111; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density:	1.3±0.1 g/cm³
Boiling Point:	421.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.5±3.0 kJ/mol
Flash Point:	208.6±31.5 °C
Index of Refraction:	1.533
Molar Refractivity:	82.6±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.66
ACD/LogD (pH 5.5):	4.53
ACD/BCF (pH 5.5):	1616.89
ACD/KOC (pH 5.5):	6888.49
ACD/LogD (pH 7.4):	4.53
ACD/BCF (pH 7.4):	1620.09
ACD/KOC (pH 7.4):	6902.12
Polar Surface Area:	39 Å²
Polarizability:	32.7±0.5 10^-24cm³
Surface Tension:	36.3±7.0 dyne/cm
Molar Volume:	266.3±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) = 1.50
 Log Kow (Exper. database match) = 1.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 413.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 150.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.72E-006 (Modified Grain method)
 MP (exp database): 63.5 deg C
 VP (exp database): 1.40E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 3.36E-006 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): 418.9
 log Kow used: 1.40 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.25e+004 mg/L (20 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.7281 mg/L
 Wat Sol (Exper. database match) = 12500.00
 Exper. Ref: SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.34E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.13E-11 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (exp database)
 Log Kaw used: -8.678 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.078
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4673
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7069 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8994 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0587
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3976
 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): 0.000448 Pa (3.36E-006 mm Hg)
 Log Koa (Koawin est ): 10.078
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0067 
 Octanol/air (Koa) model: 0.00294 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.195 
 Mackay model : 0.349 
 Octanol/air (Koa) model: 0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.6796 E-12 cm3/molecule-sec
 Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.391 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.575E+004
 Log Koc: 4.197 

 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 = 0.378 (BCF = 2.388)
 log Kow used: 1.40 (expkow database)

 Volatilization from Water:
 Henry LC: 5.13E-011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.122E+007 hours (8.842E+005 days)
 Half-Life from Model Lake : 2.315E+008 hours (9.646E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.000367 4.78 1000 
 Water 39.8 4.32e+003 1000 
 Soil 60.1 8.64e+003 1000 
 Sediment 0.0987 3.89e+004 0 
 Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site

triflumizole C15H15ClF3N3O structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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