Chlorobenzilate C16H14Cl2O3 structure – Flashcards
Flashcard maker : Kaitlynn Baldwin
Contents
| Molecular Formula | C16H14Cl2O3 |
| Average mass | 325.187 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 452.3±40.0 °C at 760 mmHg |
| Flash Point | 227.4±27.3 °C |
| Molar Refractivity | 82.1±0.3 cm3 |
| Polarizability | 32.6±0.5 10-24cm3 |
| Surface Tension | 48.1±3.0 dyne/cm |
| Molar Volume | 244.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 452.3±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.0±3.0 kJ/mol |
| Flash Point: | 227.4±27.3 °C |
| Index of Refraction: | 1.588 |
| Molar Refractivity: | 82.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.73 |
| ACD/LogD (pH 5.5): | 4.59 |
| ACD/BCF (pH 5.5): | 1829.19 |
| ACD/KOC (pH 5.5): | 7528.74 |
| ACD/LogD (pH 7.4): | 4.59 |
| ACD/BCF (pH 7.4): | 1828.84 |
| ACD/KOC (pH 7.4): | 7527.28 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 32.6±0.5 10-24cm3 |
| Surface Tension: | 48.1±3.0 dyne/cm |
| Molar Volume: | 244.1±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) = 3.99 Log Kow (Exper. database match) = 4.74 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.32 (Adapted Stein & Brown method) Melting Pt (deg C): 151.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) MP (exp database): 37 deg C BP (exp database): 147 @ 0.04 mm Hg deg C VP (exp database): 2.20E-06 mm Hg at 20 deg C Subcooled liquid VP: 2.89E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.528 log Kow used: 4.74 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 13 mg/L (20 deg C) Exper. Ref: FURER,R & GEIGER,M (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.527 mg/L Wat Sol (Exper. database match) = 13.00 Exper. Ref: FURER,R & GEIGER,M (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-007 atm-m3/mole Group Method: Incomplete Exper Database: 7.24E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.946E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (exp database) Log Kaw used: -5.529 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2181 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9954 (months ) Biowin4 (Primary Survey Model) : 3.1234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2840 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9479 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): 0.000385 Pa (2.89E-006 mm Hg) Log Koa (Koawin est ): 10.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00779 Octanol/air (Koa) model: 0.00456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.219 Mackay model : 0.384 Octanol/air (Koa) model: 0.267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0927 E-12 cm3/molecule-sec Half-Life = 2.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1263 Log Koc: 3.101 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.950 (BCF = 890.8) log Kow used: 4.74 (expkow database) Volatilization from Water: Henry LC: 7.24E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.458E+004 hours (607.7 days) Half-Life from Model Lake : 1.593E+005 hours (6636 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.212 50.4 1000 Water 8.13 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 13.9 1.3e+004 0 Persistence Time: 2.72e+003 hr
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