2-phenyloctane C14H22 structure – Flashcards
Flashcard maker : Tara Rose
| Molecular Formula | C14H22 |
| Average mass | 190.324 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 252.6±7.0 °C at 760 mmHg |
| Flash Point | 99.6±8.5 °C |
| Molar Refractivity | 63.6±0.3 cm3 |
| Polarizability | 25.2±0.5 10-24cm3 |
| Surface Tension | 30.4±3.0 dyne/cm |
| Molar Volume | 222.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 252.6±7.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.0±0.8 kJ/mol |
| Flash Point: | 99.6±8.5 °C |
| Index of Refraction: | 1.485 |
| Molar Refractivity: | 63.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.21 |
| ACD/LogD (pH 5.5): | 5.91 |
| ACD/BCF (pH 5.5): | 18108.11 |
| ACD/KOC (pH 5.5): | 38848.31 |
| ACD/LogD (pH 7.4): | 5.91 |
| ACD/BCF (pH 7.4): | 18108.11 |
| ACD/KOC (pH 7.4): | 38848.31 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 25.2±0.5 10-24cm3 |
| Surface Tension: | 30.4±3.0 dyne/cm |
| Molar Volume: | 222.0±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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.60 (Adapted Stein & Brown method) Melting Pt (deg C): 10.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0213 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4441 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-002 atm-m3/mole Group Method: 6.89E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.201E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: 0.247 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9481 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0241 (weeks ) Biowin4 (Primary Survey Model) : 3.7786 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4251 Biowin6 (MITI Non-Linear Model): 0.5201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1488 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3591 BioHC Half-Life (days) : 22.8587 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.8 Pa (0.021 mm Hg) Log Koa (Koawin est ): 5.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-006 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.87E-005 Mackay model : 8.57E-005 Octanol/air (Koa) model: 8.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1477 E-12 cm3/molecule-sec Half-Life = 0.756 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.22E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.827E+004 Log Koc: 4.262 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 = 3.846 (BCF = 7022) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 0.0689 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.42 hours Half-Life from Model Lake : 131.2 hours (5.465 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.69 percent Total biodegradation: 0.41 percent Total sludge adsorption: 71.10 percent Total to Air: 25.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.21 18.1 1000 Water 7.41 360 1000 Soil 44.7 720 1000 Sediment 46.7 3.24e+003 0 Persistence Time: 747 hr
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