4-sec-Butyl-3-methylcyclohexanol C11H22O structure – Flashcards
Flashcard maker : Tommy Mason
Molecular Formula | C11H22O |
Average mass | 170.292 Da |
Density | 0.9±0.1 g/cm3 |
Boiling Point | 231.2±8.0 °C at 760 mmHg |
Flash Point | 94.3±10.9 °C |
Molar Refractivity | 52.5±0.3 cm3 |
Polarizability | 20.8±0.5 10-24cm3 |
Surface Tension | 30.1±3.0 dyne/cm |
Molar Volume | 192.0±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.9±0.1 g/cm3 |
Boiling Point: | 231.2±8.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
Enthalpy of Vaporization: | 54.4±6.0 kJ/mol |
Flash Point: | 94.3±10.9 °C |
Index of Refraction: | 1.459 |
Molar Refractivity: | 52.5±0.3 cm3 |
#H bond acceptors: | 1 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.73 |
ACD/LogD (pH 5.5): | 3.36 |
ACD/BCF (pH 5.5): | 209.50 |
ACD/KOC (pH 5.5): | 1596.31 |
ACD/LogD (pH 7.4): | 3.36 |
ACD/BCF (pH 7.4): | 209.50 |
ACD/KOC (pH 7.4): | 1596.31 |
Polar Surface Area: | 20 Å2 |
Polarizability: | 20.8±0.5 10-24cm3 |
Surface Tension: | 30.1±3.0 dyne/cm |
Molar Volume: | 192.0±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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.52 (Adapted Stein & Brown method) Melting Pt (deg C): 5.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00723 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 97.84 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 298.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-005 atm-m3/mole Group Method: 3.62E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.656E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -3.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8252 Biowin2 (Non-Linear Model) : 0.8466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9828 (weeks ) Biowin4 (Primary Survey Model) : 3.7315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4631 Biowin6 (MITI Non-Linear Model): 0.3369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3486 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.911 Pa (0.00683 mm Hg) Log Koa (Koawin est ): 6.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E-006 Octanol/air (Koa) model: 2.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000119 Mackay model : 0.000263 Octanol/air (Koa) model: 0.000176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7825 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 127.9 Log Koc: 2.107 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 = 2.282 (BCF = 191.3) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 22.44 hours Half-Life from Model Lake : 354.2 hours (14.76 days) Removal In Wastewater Treatment: Total removal: 25.77 percent Total biodegradation: 0.27 percent Total sludge adsorption: 24.03 percent Total to Air: 1.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.992 9.96 1000 Water 22.3 360 1000 Soil 74.6 720 1000 Sediment 2.14 3.24e+003 0 Persistence Time: 462 hr
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