1-Cyclohexenecarboxylic Acid C7H10O2 structure – Flashcards
Flashcard maker : Judith Simpson
Contents
| Molecular Formula | C7H10O2 |
| Average mass | 126.153 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 244.3±19.0 °C at 760 mmHg |
| Flash Point | 111.0±16.2 °C |
| Molar Refractivity | 33.4±0.3 cm3 |
| Polarizability | 13.2±0.5 10-24cm3 |
| Surface Tension | 46.2±3.0 dyne/cm |
| Molar Volume | 110.0±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: | 244.3±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.0±6.0 kJ/mol |
| Flash Point: | 111.0±16.2 °C |
| Index of Refraction: | 1.519 |
| Molar Refractivity: | 33.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 1.17 |
| ACD/BCF (pH 5.5): | 3.25 |
| ACD/KOC (pH 5.5): | 54.02 |
| ACD/LogD (pH 7.4): | -0.59 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 13.2±0.5 10-24cm3 |
| Surface Tension: | 46.2±3.0 dyne/cm |
| Molar Volume: | 110.0±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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.14 (Adapted Stein & Brown method) Melting Pt (deg C): 45.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0322 (Modified Grain method) MP (exp database): 38 deg C BP (exp database): 241 deg C Subcooled liquid VP: 0.0422 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): 2716 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7000 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5783.9 mg/L Wat Sol (Exper. database match) = 7000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-007 atm-m3/mole Group Method: 2.39E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.968E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -4.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7602 Biowin2 (Non-Linear Model) : 0.8653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0513 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6031 Biowin6 (MITI Non-Linear Model): 0.7297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4693 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): 5.63 Pa (0.0422 mm Hg) Log Koa (Koawin est ): 6.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-007 Octanol/air (Koa) model: 2.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-005 Mackay model : 4.27E-005 Octanol/air (Koa) model: 0.000162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.0587 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 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 = 0.500 (BCF = 3.162) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2753 hours (114.7 days) Half-Life from Model Lake : 3.012E+004 hours (1255 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.402 2.44 1000 Water 30 208 1000 Soil 69.5 416 1000 Sediment 0.13 1.87e+003 0 Persistence Time: 275 hr
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