2,4-dichloroanisole C7H6Cl2O structure – Flashcards
Flashcard maker : Will Walter
Contents
| Molecular Formula | C7H6Cl2O |
| Average mass | 177.028 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 220.9±20.0 °C at 760 mmHg |
| Flash Point | 91.2±21.2 °C |
| Molar Refractivity | 42.7±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 137.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 220.9±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.9±3.0 kJ/mol |
| Flash Point: | 91.2±21.2 °C |
| Index of Refraction: | 1.534 |
| Molar Refractivity: | 42.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.38 |
| ACD/LogD (pH 5.5): | 3.34 |
| ACD/BCF (pH 5.5): | 202.87 |
| ACD/KOC (pH 5.5): | 1559.96 |
| ACD/LogD (pH 7.4): | 3.34 |
| ACD/BCF (pH 7.4): | 202.87 |
| ACD/KOC (pH 7.4): | 1559.96 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 137.3±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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.67 (Adapted Stein & Brown method) Melting Pt (deg C): 20.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.062 (Modified Grain method) MP (exp database): 28.5 deg C BP (exp database): 232 deg C Subcooled liquid VP: 0.0666 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): 76.44 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-004 atm-m3/mole Group Method: 3.15E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.889E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -2.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4303 Biowin2 (Non-Linear Model) : 0.2162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4181 Biowin6 (MITI Non-Linear Model): 0.2107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1563 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): 8.88 Pa (0.0666 mm Hg) Log Koa (Koawin est ): 5.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-007 Octanol/air (Koa) model: 7.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.22E-005 Mackay model : 2.7E-005 Octanol/air (Koa) model: 6.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6628 E-12 cm3/molecule-sec Half-Life = 4.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.4 Log Koc: 2.499 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 = 1.889 (BCF = 77.52) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 0.00315 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.605 hours Half-Life from Model Lake : 129.1 hours (5.378 days) Removal In Wastewater Treatment: Total removal: 58.67 percent Total biodegradation: 0.09 percent Total sludge adsorption: 7.41 percent Total to Air: 51.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.77 96.4 1000 Water 17.3 900 1000 Soil 73 1.8e+003 1000 Sediment 0.904 8.1e+003 0 Persistence Time: 477 hr
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