2,3,4,6-TETRACHLOROPHENOL C6H2Cl4O structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C6H2Cl4O |
| Average mass | 231.891 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 267.7±35.0 °C at 760 mmHg |
| Flash Point | 115.7±25.9 °C |
| Molar Refractivity | 47.7±0.3 cm3 |
| Polarizability | 18.9±0.5 10-24cm3 |
| Surface Tension | 52.8±3.0 dyne/cm |
| Molar Volume | 135.7±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 267.7±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.6±3.0 kJ/mol |
| Flash Point: | 115.7±25.9 °C |
| Index of Refraction: | 1.621 |
| Molar Refractivity: | 47.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.17 |
| ACD/LogD (pH 5.5): | 4.08 |
| ACD/BCF (pH 5.5): | 648.76 |
| ACD/KOC (pH 5.5): | 3067.19 |
| ACD/LogD (pH 7.4): | 2.56 |
| ACD/BCF (pH 7.4): | 19.77 |
| ACD/KOC (pH 7.4): | 93.45 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.9±0.5 10-24cm3 |
| Surface Tension: | 52.8±3.0 dyne/cm |
| Molar Volume: | 135.7±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) = 4.09 Log Kow (Exper. database match) = 4.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.07 (Adapted Stein & Brown method) Melting Pt (deg C): 85.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000489 (Modified Grain method) MP (exp database): 70 deg C BP (exp database): 150 @ 15 mm Hg deg C VP (exp database): 6.66E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00186 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): 17.9 log Kow used: 4.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 23 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.95 mg/L Wat Sol (Exper. database match) = 23.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-007 atm-m3/mole Group Method: 3.46E-007 atm-m3/mole Exper Database: 8.84E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.335E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (exp database) Log Kaw used: -3.442 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0233 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9167 (months ) Biowin4 (Primary Survey Model) : 2.8915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1194 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7877 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): 0.248 Pa (0.00186 mm Hg) Log Koa (Koawin est ): 7.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-005 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000437 Mackay model : 0.000967 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2764 E-12 cm3/molecule-sec Half-Life = 38.693 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.302 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 = 2.326 (BCF = 212.1) log Kow used: 4.45 (expkow database) Volatilization from Water: Henry LC: 8.84E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 102.4 hours (4.267 days) Half-Life from Model Lake : 1245 hours (51.87 days) Removal In Wastewater Treatment: Total removal: 53.52 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.80 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.65 929 1000 Water 11.6 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
