Methoxychlor C16H15Cl3O2 structure – Flashcards
Flashcard maker : Collin Foley
Contents
- Experimental Melting Point:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Drug Status:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C16H15Cl3O2 |
| Average mass | 345.648 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 436.2±45.0 °C at 760 mmHg |
| Flash Point | 149.4±28.8 °C |
| Molar Refractivity | 88.1±0.3 cm3 |
| Polarizability | 34.9±0.5 10-24cm3 |
| Surface Tension | 41.4±3.0 dyne/cm |
| Molar Volume | 268.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 436.2±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.6±3.0 kJ/mol |
| Flash Point: | 149.4±28.8 °C |
| Index of Refraction: | 1.570 |
| Molar Refractivity: | 88.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.56 |
| ACD/LogD (pH 5.5): | 5.51 |
| ACD/BCF (pH 5.5): | 9069.47 |
| ACD/KOC (pH 5.5): | 23682.49 |
| ACD/LogD (pH 7.4): | 5.51 |
| ACD/BCF (pH 7.4): | 9069.47 |
| ACD/KOC (pH 7.4): | 23682.49 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 34.9±0.5 10-24cm3 |
| Surface Tension: | 41.4±3.0 dyne/cm |
| Molar Volume: | 268.3±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) = 5.67 Log Kow (Exper. database match) = 5.08 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.87 (Adapted Stein & Brown method) Melting Pt (deg C): 129.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-005 (Modified Grain method) MP (exp database): 87 deg C BP (exp database): 346 deg C Subcooled liquid VP: 0.000164 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): 0.302 log Kow used: 5.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (25 deg C) Exper. Ref: RICHARDSON,LT & MILLER,DM (1960) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017897 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: RICHARDSON,LT & MILLER,DM (1960) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-008 atm-m3/mole Group Method: Incomplete Exper Database: 2.03E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.280E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (exp database) Log Kaw used: -5.081 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3834 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2020 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1900 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): 0.0219 Pa (0.000164 mm Hg) Log Koa (Koawin est ): 10.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: 0.00356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: 0.221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5478 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.255E+004 Log Koc: 4.629 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 = 3.212 (BCF = 1628) log Kow used: 5.08 (expkow database) Volatilization from Water: Henry LC: 2.03E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5364 hours (223.5 days) Half-Life from Model Lake : 5.867E+004 hours (2445 days) Removal In Wastewater Treatment: Total removal: 80.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.0326 4.79 1000 Water 4.02 4.32e+003 1000 Soil 72.7 8.64e+003 1000 Sediment 23.3 3.89e+004 0 Persistence Time: 6.09e+003 hr
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