2,3,4-Trimethylheptane C10H22 structure – Flashcards
Flashcard maker : Ruth Blanco
| Molecular Formula | C10H22 |
| Average mass | 142.282 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 161.7±7.0 °C at 760 mmHg |
| Flash Point | 43.8±11.7 °C |
| Molar Refractivity | 48.3±0.3 cm3 |
| Polarizability | 19.1±0.5 10-24cm3 |
| Surface Tension | 22.1±3.0 dyne/cm |
| Molar Volume | 194.7±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 161.7±7.0 °C at 760 mmHg |
| Vapour Pressure: | 2.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.2±0.8 kJ/mol |
| Flash Point: | 43.8±11.7 °C |
| Index of Refraction: | 1.410 |
| Molar Refractivity: | 48.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.52 |
| ACD/LogD (pH 5.5): | 5.16 |
| ACD/BCF (pH 5.5): | 4909.99 |
| ACD/KOC (pH 5.5): | 15263.99 |
| ACD/LogD (pH 7.4): | 5.16 |
| ACD/BCF (pH 7.4): | 4909.99 |
| ACD/KOC (pH 7.4): | 15263.99 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.1±0.5 10-24cm3 |
| Surface Tension: | 22.1±3.0 dyne/cm |
| Molar Volume: | 194.7±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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.32 (Adapted Stein & Brown method) Melting Pt (deg C): -78.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14 (Mean VP of Antoine & Grain methods) BP (exp database): 161 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.2 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E+000 atm-m3/mole Group Method: 1.17E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.899E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6798 Biowin2 (Non-Linear Model) : 0.7287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8847 (weeks ) Biowin4 (Primary Survey Model) : 3.6425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2377 Biowin6 (MITI Non-Linear Model): 0.2839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0073 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0111 BioHC Half-Life (days) : 10.2591 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 384 Pa (2.88 mm Hg) Log Koa (Koawin est ): 2.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-009 Octanol/air (Koa) model: 1.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-007 Mackay model : 6.25E-007 Octanol/air (Koa) model: 9.71E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6545 E-12 cm3/molecule-sec Half-Life = 0.918 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1161 Log Koc: 3.065 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 = 3.175 (BCF = 1495) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217 hours Half-Life from Model Lake : 113.3 hours (4.721 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.97 percent Total biodegradation: 0.15 percent Total sludge adsorption: 48.55 percent Total to Air: 51.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.3 22 1000 Water 35.7 360 1000 Soil 9.59 720 1000 Sediment 43.4 3.24e+003 0 Persistence Time: 169 hr
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