tetraconazole C13H11Cl2F4N3O structure – Flashcards
Flashcard maker : Martha Hill
Contents
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 data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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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