1-Cyclohexen-1-ylmethanol C7H12O structure – Flashcards
Flashcard maker : Livia Baldwin
| Molecular Formula | C7H12O |
| Average mass | 112.170 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 189.0±9.0 °C at 760 mmHg |
| Flash Point | 82.8±15.0 °C |
| Molar Refractivity | 33.5±0.3 cm3 |
| Polarizability | 13.3±0.5 10-24cm3 |
| Surface Tension | 34.4±3.0 dyne/cm |
| Molar Volume | 116.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 189.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.5±6.0 kJ/mol |
| Flash Point: | 82.8±15.0 °C |
| Index of Refraction: | 1.488 |
| Molar Refractivity: | 33.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.33 |
| ACD/LogD (pH 5.5): | 2.13 |
| ACD/BCF (pH 5.5): | 24.49 |
| ACD/KOC (pH 5.5): | 343.40 |
| ACD/LogD (pH 7.4): | 2.13 |
| ACD/BCF (pH 7.4): | 24.49 |
| ACD/KOC (pH 7.4): | 343.40 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 13.3±0.5 10-24cm3 |
| Surface Tension: | 34.4±3.0 dyne/cm |
| Molar Volume: | 116.3±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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.28 (Adapted Stein & Brown method) Melting Pt (deg C): -8.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0923 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6230 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-006 atm-m3/mole Group Method: 2.39E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.187E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -3.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8529 Biowin2 (Non-Linear Model) : 0.9265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1113 (weeks ) Biowin4 (Primary Survey Model) : 3.8153 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6741 Biowin6 (MITI Non-Linear Model): 0.8450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4413 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): 11 Pa (0.0826 mm Hg) Log Koa (Koawin est ): 5.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E-007 Octanol/air (Koa) model: 9.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.84E-006 Mackay model : 2.18E-005 Octanol/air (Koa) model: 7.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.4327 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.345 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.66 Log Koc: 1.195 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 = 0.873 (BCF = 7.468) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 2.39E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 260.5 hours (10.86 days) Half-Life from Model Lake : 2931 hours (122.1 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0625 0.517 1000 Water 31.6 360 1000 Soil 68.2 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 412 hr
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