3-Chlorobenzyl alcohol C7H7ClO structure – Flashcards
Flashcard maker : Clarence Louder
Contents
| Molecular Formula | C7H7ClO |
| Average mass | 142.583 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 234.1±15.0 °C at 760 mmHg |
| Flash Point | 95.4±20.4 °C |
| Molar Refractivity | 37.6±0.3 cm3 |
| Polarizability | 14.9±0.5 10-24cm3 |
| Surface Tension | 44.0±3.0 dyne/cm |
| Molar Volume | 115.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 234.1±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.8±3.0 kJ/mol |
| Flash Point: | 95.4±20.4 °C |
| Index of Refraction: | 1.566 |
| Molar Refractivity: | 37.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.63 |
| ACD/LogD (pH 5.5): | 1.83 |
| ACD/BCF (pH 5.5): | 14.43 |
| ACD/KOC (pH 5.5): | 235.24 |
| ACD/LogD (pH 7.4): | 1.83 |
| ACD/BCF (pH 7.4): | 14.43 |
| ACD/KOC (pH 7.4): | 235.24 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.9±0.5 10-24cm3 |
| Surface Tension: | 44.0±3.0 dyne/cm |
| Molar Volume: | 115.2±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) = 1.72 Log Kow (Exper. database match) = 1.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.14 (Adapted Stein & Brown method) Melting Pt (deg C): 24.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00747 (Mean VP of Antoine & Grain methods) BP (exp database): 237 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5825 log Kow used: 1.94 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8663.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-007 atm-m3/mole Group Method: 3.97E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.406E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (exp database) Log Kaw used: -5.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6560 Biowin2 (Non-Linear Model) : 0.5216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8374 (weeks ) Biowin4 (Primary Survey Model) : 3.6061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4324 Biowin6 (MITI Non-Linear Model): 0.3894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1775 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): 0.941 Pa (0.00706 mm Hg) Log Koa (Koawin est ): 7.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-006 Octanol/air (Koa) model: 3.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000115 Mackay model : 0.000255 Octanol/air (Koa) model: 0.00026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8173 E-12 cm3/molecule-sec Half-Life = 1.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.37 Log Koc: 1.404 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 = 0.144 (BCF = 1.393) log Kow used: 1.94 (expkow database) Volatilization from Water: Henry LC: 3.97E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.761E+004 hours (733.8 days) Half-Life from Model Lake : 1.922E+005 hours (8009 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.598 37.7 1000 Water 25.3 360 1000 Soil 74 720 1000 Sediment 0.0839 3.24e+003 0 Persistence Time: 616 hr
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