2,2,3,3-tetramethylbutane C8H18 structure – Flashcards
Flashcard maker : Patrick Turner
Contents
| Molecular Formula | C8H18 |
| Average mass | 114.229 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 106.3±0.0 °C at 760 mmHg |
| Flash Point | 4.4±0.0 °C |
| Molar Refractivity | 39.0±0.3 cm3 |
| Polarizability | 15.5±0.5 10-24cm3 |
| Surface Tension | 20.2±3.0 dyne/cm |
| Molar Volume | 160.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 106.3±0.0 °C at 760 mmHg |
| Vapour Pressure: | 33.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.1±0.8 kJ/mol |
| Flash Point: | 4.4±0.0 °C |
| Index of Refraction: | 1.401 |
| Molar Refractivity: | 39.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.28 |
| ACD/LogD (pH 5.5): | 3.83 |
| ACD/BCF (pH 5.5): | 475.05 |
| ACD/KOC (pH 5.5): | 2868.23 |
| ACD/LogD (pH 7.4): | 3.83 |
| ACD/BCF (pH 7.4): | 475.05 |
| ACD/KOC (pH 7.4): | 2868.23 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.5±0.5 10-24cm3 |
| Surface Tension: | 20.2±3.0 dyne/cm |
| Molar Volume: | 160.7±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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 71.58 (Adapted Stein & Brown method) Melting Pt (deg C): -80.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75 (Modified Grain method) MP (exp database): 100.7 deg C BP (exp database): 106.4 deg C VP (exp database): 2.09E+01 mm Hg at 25 deg C Subcooled liquid VP: 117 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): 10.67 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E+000 atm-m3/mole Group Method: 4.88E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.100E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: 2.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3253 Biowin2 (Non-Linear Model) : 0.1131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5225 (weeks-months) Biowin4 (Primary Survey Model) : 3.3760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5100 Biowin6 (MITI Non-Linear Model): 0.5356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3098 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2575 BioHC Half-Life (days) : 18.0928 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.56E+004 Pa (117 mm Hg) Log Koa (Koawin est ): 1.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E-010 Octanol/air (Koa) model: 2.24E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.95E-009 Mackay model : 1.54E-008 Octanol/air (Koa) model: 1.79E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0037 E-12 cm3/molecule-sec Half-Life = 10.657 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.12E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.7 Log Koc: 2.352 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 = 2.417 (BCF = 261.2) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.01 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 101.5 hours (4.23 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.93 percent Total biodegradation: 0.07 percent Total sludge adsorption: 18.59 percent Total to Air: 81.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 39.4 238 1000 Water 46.2 900 1000 Soil 2.18 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 169 hr
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