meclofenoxate C12H16ClNO3 structure – Flashcards
Flashcard maker : Cara Robinson
| Molecular Formula | C12H16ClNO3 |
| Average mass | 257.713 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 345.9±22.0 °C at 760 mmHg |
| Flash Point | 163.0±22.3 °C |
| Molar Refractivity | 66.5±0.3 cm3 |
| Polarizability | 26.4±0.5 10-24cm3 |
| Surface Tension | 39.8±3.0 dyne/cm |
| Molar Volume | 218.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 345.9±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.0±3.0 kJ/mol |
| Flash Point: | 163.0±22.3 °C |
| Index of Refraction: | 1.520 |
| Molar Refractivity: | 66.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.25 |
| ACD/LogD (pH 5.5): | -0.04 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.59 |
| ACD/LogD (pH 7.4): | 1.66 |
| ACD/BCF (pH 7.4): | 6.79 |
| ACD/KOC (pH 7.4): | 79.31 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 26.4±0.5 10-24cm3 |
| Surface Tension: | 39.8±3.0 dyne/cm |
| Molar Volume: | 218.7±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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.83 (Adapted Stein & Brown method) Melting Pt (deg C): 89.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000139 (Modified Grain method) Subcooled liquid VP: 0.000576 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): 4660 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1712.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: 1.25E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.011E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -6.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5433 Biowin2 (Non-Linear Model) : 0.8082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2503 (weeks-months) Biowin4 (Primary Survey Model) : 3.3287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5877 Biowin6 (MITI Non-Linear Model): 0.4022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7541 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): 0.0768 Pa (0.000576 mm Hg) Log Koa (Koawin est ): 8.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-005 Octanol/air (Koa) model: 0.000209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00312 Octanol/air (Koa) model: 0.0164 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0965 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 391.5 Log Koc: 2.593 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.573E+000 L/mol-sec Kb Half-Life at pH 8: 1.439 days Kb Half-Life at pH 7: 14.394 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.806 (BCF = 6.401) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.587E+005 hours (1.495E+004 days) Half-Life from Model Lake : 3.914E+006 hours (1.631E+005 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0221 2.88 1000 Water 24.8 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.0913 8.1e+003 0 Persistence Time: 1.28e+003 hr
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