Pentamethylbenzene C11H16 structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
| Molecular Formula | C11H16 |
| Average mass | 148.245 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 229.0±35.0 °C at 760 mmHg |
| Flash Point | 91.1±0.0 °C |
| Molar Refractivity | 50.4±0.3 cm3 |
| Polarizability | 20.0±0.5 10-24cm3 |
| Surface Tension | 28.7±3.0 dyne/cm |
| Molar Volume | 170.8±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 229.0±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.7±0.8 kJ/mol |
| Flash Point: | 91.1±0.0 °C |
| Index of Refraction: | 1.502 |
| Molar Refractivity: | 50.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.52 |
| ACD/LogD (pH 5.5): | 4.48 |
| ACD/BCF (pH 5.5): | 1495.83 |
| ACD/KOC (pH 5.5): | 6518.97 |
| ACD/LogD (pH 7.4): | 4.48 |
| ACD/BCF (pH 7.4): | 1495.83 |
| ACD/KOC (pH 7.4): | 6518.97 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 20.0±0.5 10-24cm3 |
| Surface Tension: | 28.7±3.0 dyne/cm |
| Molar Volume: | 170.8±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) = 4.73 Log Kow (Exper. database match) = 4.56 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.60 (Adapted Stein & Brown method) Melting Pt (deg C): 13.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0356 (Modified Grain method) MP (exp database): 54.5 deg C BP (exp database): 232 deg C VP (exp database): 3.48E-02 mm Hg at 20 deg C Subcooled liquid VP: 0.0681 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): 9.851 log Kow used: 4.56 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 15.5 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.001 mg/L Wat Sol (Exper. database match) = 15.50 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.82E-003 atm-m3/mole Group Method: 7.56E-003 atm-m3/mole Exper Database: 4.38E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.049E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (exp database) Log Kaw used: -1.747 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9503 Biowin2 (Non-Linear Model) : 0.9779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4973 (weeks-months) Biowin4 (Primary Survey Model) : 3.2912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4866 Biowin6 (MITI Non-Linear Model): 0.4755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1182 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6323 BioHC Half-Life (days) : 4.2886 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.08 Pa (0.0681 mm Hg) Log Koa (Koawin est ): 6.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E-007 Octanol/air (Koa) model: 4.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.19E-005 Mackay model : 2.64E-005 Octanol/air (Koa) model: 3.98E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8115 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.302 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 = 2.811 (BCF = 647.4) log Kow used: 4.56 (expkow database) Volatilization from Water: Henry LC: 0.000438 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.87 hours Half-Life from Model Lake : 133.4 hours (5.558 days) Removal In Wastewater Treatment: Total removal: 63.23 percent Total biodegradation: 0.50 percent Total sludge adsorption: 56.18 percent Total to Air: 6.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.309 4.86 1000 Water 9.41 900 1000 Soil 82.2 1.8e+003 1000 Sediment 8.09 8.1e+003 0 Persistence Time: 1.04e+003 hr
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