chlorobutanol C4H7Cl3O structure – Flashcards
Flashcard maker : Alexandra Robertson
Contents
| Molecular Formula | C4H7Cl3O |
| Average mass | 177.457 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Flash Point | 61.8±25.9 °C |
| Molar Refractivity | 36.6±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 38.0±3.0 dyne/cm |
| Molar Volume | 126.3±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 167.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.0±6.0 kJ/mol |
| Flash Point: | 61.8±25.9 °C |
| Index of Refraction: | 1.491 |
| Molar Refractivity: | 36.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.07 |
| ACD/LogD (pH 5.5): | 2.11 |
| ACD/BCF (pH 5.5): | 23.45 |
| ACD/KOC (pH 5.5): | 332.99 |
| ACD/LogD (pH 7.4): | 2.11 |
| ACD/BCF (pH 7.4): | 23.45 |
| ACD/KOC (pH 7.4): | 332.98 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 38.0±3.0 dyne/cm |
| Molar Volume: | 126.3±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) = 2.09 Log Kow (Exper. database match) = 2.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.58 (Adapted Stein & Brown method) Melting Pt (deg C): -1.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0918 (Modified Grain method) MP (exp database): 97 deg C BP (exp database): 167 deg C Subcooled liquid VP: 0.459 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): 3385 log Kow used: 2.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8000 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9256 mg/L Wat Sol (Exper. database match) = 8000.00 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 : 2.75E-007 atm-m3/mole Group Method: 3.97E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.332E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (exp database) Log Kaw used: -4.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0390 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8632 (months ) Biowin4 (Primary Survey Model) : 2.9830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3235 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0355 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): 61.2 Pa (0.459 mm Hg) Log Koa (Koawin est ): 6.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E-008 Octanol/air (Koa) model: 2.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-006 Mackay model : 3.92E-006 Octanol/air (Koa) model: 0.000187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1736 E-12 cm3/molecule-sec Half-Life = 9.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 109.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.85E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.797 Log Koc: 0.832 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 = 0.863 (BCF = 7.296) log Kow used: 2.03 (expkow database) Volatilization from Water: Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1966 hours (81.91 days) Half-Life from Model Lake : 2.156E+004 hours (898.3 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.35 219 1000 Water 26.7 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 1.34e+003 hr
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