MCPBA C7H5ClO3 structure – Flashcards
Flashcard maker : Brandon Ruffin
Contents
| Molecular Formula | C7H5ClO3 |
| Average mass | 172.566 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 305.5±44.0 °C at 760 mmHg |
| Flash Point | 138.6±28.4 °C |
| Molar Refractivity | 39.8±0.3 cm3 |
| Polarizability | 15.8±0.5 10-24cm3 |
| Surface Tension | 53.3±3.0 dyne/cm |
| Molar Volume | 120.3±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 305.5±44.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.6±3.0 kJ/mol |
| Flash Point: | 138.6±28.4 °C |
| Index of Refraction: | 1.576 |
| Molar Refractivity: | 39.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.32 |
| ACD/LogD (pH 5.5): | 2.28 |
| ACD/BCF (pH 5.5): | 31.75 |
| ACD/KOC (pH 5.5): | 410.88 |
| ACD/LogD (pH 7.4): | 1.84 |
| ACD/BCF (pH 7.4): | 11.51 |
| ACD/KOC (pH 7.4): | 149.02 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 15.8±0.5 10-24cm3 |
| Surface Tension: | 53.3±3.0 dyne/cm |
| Molar Volume: | 120.3±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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.33 (Adapted Stein & Brown method) Melting Pt (deg C): 58.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0028 (Modified Grain method) MP (exp database): 93 dec deg C Subcooled liquid VP: 0.0127 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): 7961 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1886.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.986E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -5.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4830 Biowin2 (Non-Linear Model) : 0.1889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6112 (weeks-months) Biowin4 (Primary Survey Model) : 3.4334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2378 Biowin6 (MITI Non-Linear Model): 0.1002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0521 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): 1.69 Pa (0.0127 mm Hg) Log Koa (Koawin est ): 6.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-006 Octanol/air (Koa) model: 3.17E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-005 Mackay model : 0.000142 Octanol/air (Koa) model: 2.54E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5781 E-12 cm3/molecule-sec Half-Life = 2.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.4 Log Koc: 2.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.340E+002 L/mol-sec Kb Half-Life at pH 8: 26.616 minutes Kb Half-Life at pH 7: 4.436 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.090 (BCF = 1.229) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 2.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3790 hours (157.9 days) Half-Life from Model Lake : 4.146E+004 hours (1727 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 56.1 1000 Water 44.6 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0947 8.1e+003 0 Persistence Time: 767 hr
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