p-Cumenol C9H12O structure – Flashcards
Flashcard maker : Rebecca Mallory
Contents
| Molecular Formula | C9H12O |
| Average mass | 136.191 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 208.6±9.0 °C at 760 mmHg |
| Flash Point | 95.3±8.2 °C |
| Molar Refractivity | 42.3±0.3 cm3 |
| Polarizability | 16.8±0.5 10-24cm3 |
| Surface Tension | 35.8±3.0 dyne/cm |
| Molar Volume | 137.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 208.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.3±3.0 kJ/mol |
| Flash Point: | 95.3±8.2 °C |
| Index of Refraction: | 1.526 |
| Molar Refractivity: | 42.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.82 |
| ACD/LogD (pH 5.5): | 2.95 |
| ACD/BCF (pH 5.5): | 103.75 |
| ACD/KOC (pH 5.5): | 965.29 |
| ACD/LogD (pH 7.4): | 2.95 |
| ACD/BCF (pH 7.4): | 103.59 |
| ACD/KOC (pH 7.4): | 963.77 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 16.8±0.5 10-24cm3 |
| Surface Tension: | 35.8±3.0 dyne/cm |
| Molar Volume: | 137.9±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) = 2.97 Log Kow (Exper. database match) = 2.90 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.32 (Adapted Stein & Brown method) Melting Pt (deg C): 27.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0151 (Modified Grain method) MP (exp database): 62.3 deg C BP (exp database): 230 deg C VP (exp database): 4.52E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.106 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1102 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2797.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-006 atm-m3/mole Group Method: 1.51E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.456E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -4.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8532 Biowin2 (Non-Linear Model) : 0.9283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8797 (weeks ) Biowin4 (Primary Survey Model) : 3.6224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3951 Biowin6 (MITI Non-Linear Model): 0.4661 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2946 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): 14.1 Pa (0.106 mm Hg) Log Koa (Koawin est ): 7.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-007 Octanol/air (Koa) model: 4.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-006 Mackay model : 1.7E-005 Octanol/air (Koa) model: 0.00035 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5197 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1324 Log Koc: 3.122 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 1.51E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 453.7 hours (18.9 days) Half-Life from Model Lake : 5047 hours (210.3 days) Removal In Wastewater Treatment: Total removal: 5.00 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.80 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.578 6.04 1000 Water 25.6 360 1000 Soil 73.5 720 1000 Sediment 0.355 3.24e+003 0 Persistence Time: 459 hr
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