Triclosan C12H7Cl3O2 structure – Flashcards
Flashcard maker : Darryl Wooten
Contents
| Molecular Formula | C12H7Cl3O2 |
| Average mass | 289.542 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 344.6±42.0 °C at 760 mmHg |
| Flash Point | 162.2±27.9 °C |
| Molar Refractivity | 69.3±0.3 cm3 |
| Polarizability | 27.5±0.5 10-24cm3 |
| Surface Tension | 51.7±3.0 dyne/cm |
| Molar Volume | 194.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 344.6±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.2±3.0 kJ/mol |
| Flash Point: | 162.2±27.9 °C |
| Index of Refraction: | 1.632 |
| Molar Refractivity: | 69.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.17 |
| ACD/LogD (pH 5.5): | 5.27 |
| ACD/BCF (pH 5.5): | 5935.19 |
| ACD/KOC (pH 5.5): | 17458.26 |
| ACD/LogD (pH 7.4): | 5.13 |
| ACD/BCF (pH 7.4): | 4269.68 |
| ACD/KOC (pH 7.4): | 12559.18 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 27.5±0.5 10-24cm3 |
| Surface Tension: | 51.7±3.0 dyne/cm |
| Molar Volume: | 194.3±3.0 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) = 4.66 Log Kow (Exper. database match) = 4.76 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.62 (Adapted Stein & Brown method) Melting Pt (deg C): 136.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-006 (Modified Grain method) MP (exp database): 54-57.3 deg C Subcooled liquid VP: 8.61E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.621 log Kow used: 4.76 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2998 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-009 atm-m3/mole Group Method: 2.13E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.834E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (exp database) Log Kaw used: -6.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3102 Biowin2 (Non-Linear Model) : 0.0181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9378 (months ) Biowin4 (Primary Survey Model) : 3.0508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1780 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6846 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): 0.00115 Pa (8.61E-006 mm Hg) Log Koa (Koawin est ): 11.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00261 Octanol/air (Koa) model: 0.0692 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0862 Mackay model : 0.173 Octanol/air (Koa) model: 0.847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1147 E-12 cm3/molecule-sec Half-Life = 0.664 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.842E+004 Log Koc: 4.265 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 = 2.565 (BCF = 367.5) log Kow used: 4.76 (expkow database) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.677E+004 hours (1949 days) Half-Life from Model Lake : 5.104E+005 hours (2.127E+004 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0685 15.9 1000 Water 7.77 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 13.9 1.3e+004 0 Persistence Time: 2.86e+003 hr
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