Fipronil C12H4Cl2F6N4OS structure – Flashcards
Flashcard maker : Ewan Knight
Contents
| Molecular Formula | C12H4Cl2F6N4OS |
| Average mass | 437.148 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 510.1±50.0 °C at 760 mmHg |
| Flash Point | 262.3±30.1 °C |
| Molar Refractivity | 81.9±0.5 cm3 |
| Polarizability | 32.5±0.5 10-24cm3 |
| Surface Tension | 53.0±7.0 dyne/cm |
| Molar Volume | 233.7±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: | 1.9±0.1 g/cm3 |
| Boiling Point: | 510.1±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.1±3.0 kJ/mol |
| Flash Point: | 262.3±30.1 °C |
| Index of Refraction: | 1.618 |
| Molar Refractivity: | 81.9±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.76 |
| ACD/LogD (pH 5.5): | 3.71 |
| ACD/BCF (pH 5.5): | 387.05 |
| ACD/KOC (pH 5.5): | 2477.00 |
| ACD/LogD (pH 7.4): | 3.71 |
| ACD/BCF (pH 7.4): | 387.05 |
| ACD/KOC (pH 7.4): | 2477.00 |
| Polar Surface Area: | 104 Å2 |
| Polarizability: | 32.5±0.5 10-24cm3 |
| Surface Tension: | 53.0±7.0 dyne/cm |
| Molar Volume: | 233.7±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) = 6.64 Log Kow (Exper. database match) = 4.00 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.42 (Adapted Stein & Brown method) Melting Pt (deg C): 203.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) MP (exp database): 200.5 deg C VP (exp database): 2.78E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.51E-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): 0.3743 log Kow used: 4.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.9 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.69 mg/L Wat Sol (Exper. database match) = 1.90 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-018 atm-m3/mole Group Method: Incomplete Exper Database: 8.42E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.737E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (exp database) Log Kaw used: -7.463 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7930 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5767 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1640 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5414 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4371 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): 2.01E-005 Pa (1.51E-007 mm Hg) Log Koa (Koawin est ): 11.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.149 Octanol/air (Koa) model: 0.0713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.843 Mackay model : 0.923 Octanol/air (Koa) model: 0.851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.0919 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3352 Log Koc: 3.525 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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (expkow database) Volatilization from Water: Henry LC: 8.42E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.454E+006 hours (6.058E+004 days) Half-Life from Model Lake : 1.586E+007 hours (6.608E+005 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.0109 2.67 1000 Water 5.04 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 2.16 3.89e+004 0 Persistence Time: 6.12e+003 hr
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