3-Chlorotoluene C7H7Cl structure – Flashcards
Flashcard maker : Tommy Mason
Contents
| Molecular Formula | C7H7Cl |
| Average mass | 126.584 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 159.8±9.0 °C at 760 mmHg |
| Flash Point | 50.6±0.0 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 32.4±3.0 dyne/cm |
| Molar Volume | 117.7±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 159.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 3.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.0±3.0 kJ/mol |
| Flash Point: | 50.6±0.0 °C |
| Index of Refraction: | 1.524 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.27 |
| ACD/LogD (pH 5.5): | 3.27 |
| ACD/BCF (pH 5.5): | 178.49 |
| ACD/KOC (pH 5.5): | 1423.33 |
| ACD/LogD (pH 7.4): | 3.27 |
| ACD/BCF (pH 7.4): | 178.49 |
| ACD/KOC (pH 7.4): | 1423.33 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 32.4±3.0 dyne/cm |
| Molar Volume: | 117.7±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) = 3.18 Log Kow (Exper. database match) = 3.28 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.66 (Adapted Stein & Brown method) Melting Pt (deg C): -27.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31 (Mean VP of Antoine & Grain methods) MP (exp database): -47.8 deg C BP (exp database): 161.8 deg C VP (exp database): 3.68E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 149.9 log Kow used: 3.28 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 38 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 131.57 mg/L Wat Sol (Exper. database match) = 38.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-003 atm-m3/mole Group Method: 4.88E-003 atm-m3/mole Exper Database: 1.61E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.567E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (exp database) Log Kaw used: -0.182 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5595 Biowin2 (Non-Linear Model) : 0.4434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6380 (weeks-months) Biowin4 (Primary Survey Model) : 3.4312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4161 Biowin6 (MITI Non-Linear Model): 0.3635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3197 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): 491 Pa (3.68 mm Hg) Log Koa (Koawin est ): 3.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E-009 Octanol/air (Koa) model: 7.11E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.21E-007 Mackay model : 4.89E-007 Octanol/air (Koa) model: 5.69E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7168 E-12 cm3/molecule-sec Half-Life = 2.878 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.55E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 1.826 (BCF = 66.93) log Kow used: 3.28 (expkow database) Volatilization from Water: Henry LC: 0.0161 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.189 hours Half-Life from Model Lake : 107.3 hours (4.471 days) Removal In Wastewater Treatment: Total removal: 86.74 percent Total biodegradation: 0.05 percent Total sludge adsorption: 5.05 percent Total to Air: 81.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19.5 69.1 1000 Water 37.5 900 1000 Soil 41.4 1.8e+003 1000 Sediment 1.62 8.1e+003 0 Persistence Time: 211 hr
