Propoxybenzene C9H12O structure – Flashcards
Flashcard maker : Sean Mitchell
| Molecular Formula | C9H12O |
| Average mass | 136.191 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 189.9±0.0 °C at 760 mmHg |
| Flash Point | 65.0±8.0 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 30.3±3.0 dyne/cm |
| Molar Volume | 146.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 189.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.9±3.0 kJ/mol |
| Flash Point: | 65.0±8.0 °C |
| Index of Refraction: | 1.488 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.20 |
| ACD/LogD (pH 5.5): | 2.68 |
| ACD/BCF (pH 5.5): | 64.14 |
| ACD/KOC (pH 5.5): | 684.16 |
| ACD/LogD (pH 7.4): | 2.68 |
| ACD/BCF (pH 7.4): | 64.14 |
| ACD/KOC (pH 7.4): | 684.16 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 30.3±3.0 dyne/cm |
| Molar Volume: | 146.4±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) = 3.06 Log Kow (Exper. database match) = 3.18 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 191.55 (Adapted Stein & Brown method) Melting Pt (deg C): -17.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.595 (Mean VP of Antoine & Grain methods) MP (exp database): -27 deg C BP (exp database): 189.9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 167.1 log Kow used: 3.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-004 atm-m3/mole Group Method: 8.29E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.381E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (exp database) Log Kaw used: -1.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9427 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8621 (weeks ) Biowin4 (Primary Survey Model) : 3.7333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6425 Biowin6 (MITI Non-Linear Model): 0.8015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7275 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): 72.3 Pa (0.542 mm Hg) Log Koa (Koawin est ): 4.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E-008 Octanol/air (Koa) model: 1.62E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-006 Mackay model : 3.32E-006 Octanol/air (Koa) model: 1.29E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9481 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.41E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 400.7 Log Koc: 2.603 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 = 1.749 (BCF = 56.05) log Kow used: 3.18 (expkow database) Volatilization from Water: Henry LC: 0.00829 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.273 hours Half-Life from Model Lake : 111.7 hours (4.656 days) Removal In Wastewater Treatment: Total removal: 77.29 percent Total biodegradation: 0.05 percent Total sludge adsorption: 4.54 percent Total to Air: 72.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.23 8.04 1000 Water 35.6 360 1000 Soil 59.3 720 1000 Sediment 0.837 3.24e+003 0 Persistence Time: 176 hr
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