Cinnamyl chloride C9H9Cl structure – Flashcards
Flashcard maker : Christine Brunetti
Contents
| Molecular Formula | C9H9Cl |
| Average mass | 152.621 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 239.6±9.0 °C at 760 mmHg |
| Flash Point | 79.4±0.0 °C |
| Molar Refractivity | 47.0±0.3 cm3 |
| Polarizability | 18.6±0.5 10-24cm3 |
| Surface Tension | 36.6±3.0 dyne/cm |
| Molar Volume | 141.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 239.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.7±3.0 kJ/mol |
| Flash Point: | 79.4±0.0 °C |
| Index of Refraction: | 1.577 |
| Molar Refractivity: | 47.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.16 |
| ACD/LogD (pH 5.5): | 3.22 |
| ACD/BCF (pH 5.5): | 164.92 |
| ACD/KOC (pH 5.5): | 1345.01 |
| ACD/LogD (pH 7.4): | 3.22 |
| ACD/BCF (pH 7.4): | 164.92 |
| ACD/KOC (pH 7.4): | 1345.01 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 18.6±0.5 10-24cm3 |
| Surface Tension: | 36.6±3.0 dyne/cm |
| Molar Volume: | 141.8±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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.35 (Adapted Stein & Brown method) Melting Pt (deg C): -5.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0808 (Mean VP of Antoine & Grain methods) MP (exp database): -19 deg C BP (exp database): 108 @ 12 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 67.14 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-003 atm-m3/mole Group Method: 1.62E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.417E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -1.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6916 Biowin2 (Non-Linear Model) : 0.6873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7107 (weeks-months) Biowin4 (Primary Survey Model) : 3.5318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3621 Biowin6 (MITI Non-Linear Model): 0.1927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4414 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): 10.2 Pa (0.0762 mm Hg) Log Koa (Koawin est ): 4.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-007 Octanol/air (Koa) model: 1.43E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.07E-005 Mackay model : 2.36E-005 Octanol/air (Koa) model: 1.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0521 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.8281 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.945000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.890000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.213 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.552 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1761 Log Koc: 3.246 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 = 2.042 (BCF = 110.2) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.725 hours Half-Life from Model Lake : 166 hours (6.919 days) Removal In Wastewater Treatment: Total removal: 20.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.79 percent Total to Air: 6.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.32 4.77 1000 Water 13 900 1000 Soil 85.6 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 946 hr
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