p-tert-Butylcyclohexanol C10H20O structure – Flashcards
Flashcard maker : Keisha White
Contents
| Molecular Formula | C10H20O |
| Average mass | 156.265 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 214.2±0.0 °C at 760 mmHg |
| Flash Point | 105.0±0.0 °C |
| Molar Refractivity | 47.5±0.3 cm3 |
| Polarizability | 18.8±0.5 10-24cm3 |
| Surface Tension | 34.1±3.0 dyne/cm |
| Molar Volume | 169.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted 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: | 214.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±6.0 kJ/mol |
| Flash Point: | 105.0±0.0 °C |
| Index of Refraction: | 1.471 |
| Molar Refractivity: | 47.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.06 |
| ACD/LogD (pH 5.5): | 2.99 |
| ACD/BCF (pH 5.5): | 110.16 |
| ACD/KOC (pH 5.5): | 1007.59 |
| ACD/LogD (pH 7.4): | 2.99 |
| ACD/BCF (pH 7.4): | 110.16 |
| ACD/KOC (pH 7.4): | 1007.59 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.8±0.5 10-24cm3 |
| Surface Tension: | 34.1±3.0 dyne/cm |
| Molar Volume: | 169.7±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) = 3.42 Log Kow (Exper. database match) = 3.23 Exper. Ref: US EPA (2004) Log Kow (Exper. database match) = 3.02 Exper. Ref: Funasaki,N et al. (1986) Log Kow (Exper. database match) = 3.09 Exper. Ref: Funasaki,N et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.91 (Adapted Stein & Brown method) Melting Pt (deg C): 4.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0108 (Modified Grain method) MP (exp database): 62-70 deg C BP (exp database): 110-115 @ 15 mm Hg deg C VP (exp database): 7.00E-02 mm Hg at 20 deg C Subcooled liquid VP: 0.163 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 528.9 log Kow used: 3.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1326.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-005 atm-m3/mole Group Method: 2.13E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.199E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (exp database) Log Kaw used: -3.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6479 Biowin2 (Non-Linear Model) : 0.5459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8017 (weeks ) Biowin4 (Primary Survey Model) : 3.5983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5810 Biowin6 (MITI Non-Linear Model): 0.5406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0053 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): 21.7 Pa (0.163 mm Hg) Log Koa (Koawin est ): 6.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-007 Octanol/air (Koa) model: 4.86E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-006 Mackay model : 1.1E-005 Octanol/air (Koa) model: 3.89E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1767 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.85 Log Koc: 1.762 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 = 1.679 (BCF = 47.79) log Kow used: 3.09 (expkow database) Volatilization from Water: Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 35.64 hours (1.485 days) Half-Life from Model Lake : 493.6 hours (20.57 days) Removal In Wastewater Treatment: Total removal: 7.60 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.36 percent Total to Air: 1.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 12.7 1000 Water 24.2 360 1000 Soil 74.2 720 1000 Sediment 0.478 3.24e+003 0 Persistence Time: 453 hr
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