2,4,6-TRICHLOROANISOLE C7H5Cl3O structure – Flashcards
Flashcard maker : Candace Young
Contents
| Molecular Formula | C7H5Cl3O |
| Average mass | 211.473 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 246.0±0.0 °C at 760 mmHg |
| Flash Point | 100.4±26.0 °C |
| Molar Refractivity | 47.6±0.3 cm3 |
| Polarizability | 18.9±0.5 10-24cm3 |
| Surface Tension | 38.4±3.0 dyne/cm |
| Molar Volume | 149.3±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 246.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.4±3.0 kJ/mol |
| Flash Point: | 100.4±26.0 °C |
| Index of Refraction: | 1.551 |
| Molar Refractivity: | 47.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.95 |
| ACD/LogD (pH 5.5): | 3.87 |
| ACD/BCF (pH 5.5): | 516.59 |
| ACD/KOC (pH 5.5): | 3045.60 |
| ACD/LogD (pH 7.4): | 3.87 |
| ACD/BCF (pH 7.4): | 516.59 |
| ACD/KOC (pH 7.4): | 3045.60 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 18.9±0.5 10-24cm3 |
| Surface Tension: | 38.4±3.0 dyne/cm |
| Molar Volume: | 149.3±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) = 4.01 Log Kow (Exper. database match) = 4.11 Exper. Ref: Opperhuizen,A & Voors,PI (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.41 (Adapted Stein & Brown method) Melting Pt (deg C): 43.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0193 (Modified Grain method) MP (exp database): 61.5 deg C BP (exp database): 241 deg C Subcooled liquid VP: 0.0422 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): 11.8 log Kow used: 4.11 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (20 deg C) Exper. Ref: PIRBAZARI, M ET AL (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.329 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: PIRBAZARI, M ET AL (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-004 atm-m3/mole Group Method: 2.68E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.551E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (exp database) Log Kaw used: -2.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2315 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0539 (months ) Biowin4 (Primary Survey Model) : 3.1237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3136 Biowin6 (MITI Non-Linear Model): 0.0657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4631 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): 5.63 Pa (0.0422 mm Hg) Log Koa (Koawin est ): 6.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-007 Octanol/air (Koa) model: 5.96E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-005 Mackay model : 4.27E-005 Octanol/air (Koa) model: 4.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4167 E-12 cm3/molecule-sec Half-Life = 7.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 521.4 Log Koc: 2.717 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 = 2.465 (BCF = 291.5) log Kow used: 4.11 (expkow database) Volatilization from Water: Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.802 hours Half-Life from Model Lake : 141.6 hours (5.9 days) Removal In Wastewater Treatment: Total removal: 64.61 percent Total biodegradation: 0.23 percent Total sludge adsorption: 28.28 percent Total to Air: 36.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.79 181 1000 Water 7.53 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 2.95 1.3e+004 0 Persistence Time: 1.18e+003 hr
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