Nonanoyl chloride C9H17ClO structure – Flashcards
Flashcard maker : Darryl Wooten
Contents
| Molecular Formula | C9H17ClO |
| Average mass | 176.684 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 214.7±3.0 °C at 760 mmHg |
| Flash Point | 95.0±0.0 °C |
| Molar Refractivity | 48.6±0.3 cm3 |
| Polarizability | 19.3±0.5 10-24cm3 |
| Surface Tension | 29.8±3.0 dyne/cm |
| Molar Volume | 185.6±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 214.7±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.1±3.0 kJ/mol |
| Flash Point: | 95.0±0.0 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 48.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.18 |
| ACD/LogD (pH 5.5): | 4.23 |
| ACD/BCF (pH 5.5): | 970.00 |
| ACD/KOC (pH 5.5): | 4781.14 |
| ACD/LogD (pH 7.4): | 4.23 |
| ACD/BCF (pH 7.4): | 970.00 |
| ACD/KOC (pH 7.4): | 4781.14 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 19.3±0.5 10-24cm3 |
| Surface Tension: | 29.8±3.0 dyne/cm |
| Molar Volume: | 185.6±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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.52 (Adapted Stein & Brown method) Melting Pt (deg C): 4.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.248 (Mean VP of Antoine & Grain methods) MP (exp database): -60.5 deg C BP (exp database): 215.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 167.6 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -0.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7719 Biowin2 (Non-Linear Model) : 0.9124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1071 (weeks ) Biowin4 (Primary Survey Model) : 3.8619 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5328 Biowin6 (MITI Non-Linear Model): 0.6108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6207 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 30.8 Pa (0.231 mm Hg) Log Koa (Koawin est ): 3.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E-008 Octanol/air (Koa) model: 1.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.52E-006 Mackay model : 7.79E-006 Octanol/air (Koa) model: 9.29E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5257 E-12 cm3/molecule-sec Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.136 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.66E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.1 Log Koc: 2.226 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 = 1.584 (BCF = 38.33) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 0.00483 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518 hours Half-Life from Model Lake : 128 hours (5.334 days) Removal In Wastewater Treatment: Total removal: 66.61 percent Total biodegradation: 0.06 percent Total sludge adsorption: 3.40 percent Total to Air: 63.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.05 22.3 1000 Water 33.3 360 1000 Soil 57.2 720 1000 Sediment 0.526 3.24e+003 0 Persistence Time: 191 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
