2,4,5-Trichlorophenol C6H3Cl3O structure – Flashcards
Flashcard maker : Cindy Krause
Contents
| Molecular Formula | C6H3Cl3O |
| Average mass | 197.446 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 254.8±35.0 °C at 760 mmHg |
| Flash Point | 107.9±25.9 °C |
| Molar Refractivity | 42.8±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 50.6±3.0 dyne/cm |
| Molar Volume | 123.7±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 254.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.2±3.0 kJ/mol |
| Flash Point: | 107.9±25.9 °C |
| Index of Refraction: | 1.609 |
| Molar Refractivity: | 42.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 3.71 |
| ACD/BCF (pH 5.5): | 385.13 |
| ACD/KOC (pH 5.5): | 2450.91 |
| ACD/LogD (pH 7.4): | 3.24 |
| ACD/BCF (pH 7.4): | 132.24 |
| ACD/KOC (pH 7.4): | 841.56 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 50.6±3.0 dyne/cm |
| Molar Volume: | 123.7±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) = 3.45 Log Kow (Exper. database match) = 3.72 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.08 (Adapted Stein & Brown method) Melting Pt (deg C): 63.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00507 (Modified Grain method) MP (exp database): 69 deg C BP (exp database): 247 deg C VP (exp database): 7.50E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0204 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): 114.1 log Kow used: 3.72 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1200 mg/L (25 deg C) Exper. Ref: LEUENBERGER,C ET AL. (1985A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 808.19 mg/L Wat Sol (Exper. database match) = 1200.00 Exper. Ref: LEUENBERGER,C ET AL. (1985A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-007 atm-m3/mole Group Method: 4.06E-007 atm-m3/mole Exper Database: 1.62E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.154E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (exp database) Log Kaw used: -4.179 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2221 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1994 (months ) Biowin4 (Primary Survey Model) : 3.1065 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4809 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): 2.72 Pa (0.0204 mm Hg) Log Koa (Koawin est ): 7.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-006 Octanol/air (Koa) model: 1.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.98E-005 Mackay model : 8.82E-005 Octanol/air (Koa) model: 0.00155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1386 E-12 cm3/molecule-sec Half-Life = 5.001 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 60.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.4E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1186 Log Koc: 3.074 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 = 1.764 (BCF = 58.13) log Kow used: 3.72 (expkow database) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 509.3 hours (21.22 days) Half-Life from Model Lake : 5674 hours (236.4 days) Removal In Wastewater Treatment: Total removal: 19.15 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.84 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.08 120 1000 Water 13.3 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 2 1.3e+004 0 Persistence Time: 1.76e+003 hr
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