3-Methylcyclohexanol C7H14O structure – Flashcards
Flashcard maker : Marlon Riddle
Contents
| Molecular Formula | C7H14O |
| Average mass | 114.186 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 170.3±8.0 °C at 760 mmHg |
| Flash Point | 62.8±0.0 °C |
| Molar Refractivity | 34.0±0.3 cm3 |
| Polarizability | 13.5±0.5 10-24cm3 |
| Surface Tension | 28.9±3.0 dyne/cm |
| Molar Volume | 123.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 170.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.5±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.4±6.0 kJ/mol |
| Flash Point: | 62.8±0.0 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 34.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 1.90 |
| ACD/BCF (pH 5.5): | 16.25 |
| ACD/KOC (pH 5.5): | 256.06 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.25 |
| ACD/KOC (pH 7.4): | 256.06 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 13.5±0.5 10-24cm3 |
| Surface Tension: | 28.9±3.0 dyne/cm |
| Molar Volume: | 123.4±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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.83 (Adapted Stein & Brown method) Melting Pt (deg C): -25.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.515 (Mean VP of Antoine & Grain methods) MP (exp database): -0.5 deg C BP (exp database): 167 deg C VP (exp database): 5.74E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5990 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-006 atm-m3/mole Group Method: 6.29E-006 atm-m3/mole Exper Database: 3.67E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.292E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -3.824 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8519 Biowin2 (Non-Linear Model) : 0.9245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1068 (weeks ) Biowin4 (Primary Survey Model) : 3.8124 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6378 Biowin6 (MITI Non-Linear Model): 0.7191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4881 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): 76.5 Pa (0.574 mm Hg) Log Koa (Koawin est ): 5.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E-008 Octanol/air (Koa) model: 1.84E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-006 Mackay model : 3.14E-006 Octanol/air (Koa) model: 1.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1671 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.13 Log Koc: 1.118 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 = 0.882 (BCF = 7.626) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 3.67E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 171.6 hours (7.149 days) Half-Life from Model Lake : 1961 hours (81.72 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 13.4 1000 Water 31 360 1000 Soil 67.5 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 421 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
