Dimethylbutadiene C6H10 structure – Flashcards
Flashcard maker : Kayden Hussain
Contents
| Molecular Formula | C6H10 |
| Average mass | 82.144 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 68.8±0.0 °C at 760 mmHg |
| Flash Point | -22.2±0.0 °C |
| Molar Refractivity | 29.0±0.3 cm3 |
| Polarizability | 11.5±0.5 10-24cm3 |
| Surface Tension | 17.8±3.0 dyne/cm |
| Molar Volume | 117.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 68.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 149.5±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.8±0.8 kJ/mol |
| Flash Point: | -22.2±0.0 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 29.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.96 |
| ACD/LogD (pH 5.5): | 2.71 |
| ACD/BCF (pH 5.5): | 67.77 |
| ACD/KOC (pH 5.5): | 711.66 |
| ACD/LogD (pH 7.4): | 2.71 |
| ACD/BCF (pH 7.4): | 67.77 |
| ACD/KOC (pH 7.4): | 711.66 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.5±0.5 10-24cm3 |
| Surface Tension: | 17.8±3.0 dyne/cm |
| Molar Volume: | 117.4±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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 53.88 (Adapted Stein & Brown method) Melting Pt (deg C): -114.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 150 (Mean VP of Antoine & Grain methods) MP (exp database): -76 deg C BP (exp database): 68.8 deg C VP (exp database): 1.52E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 80.28 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 326 mg/L (25 deg C) Exper. Ref: HINE,J & MOOKERJEE,PK (1975) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 682.81 mg/L Wat Sol (Exper. database match) = 326.00 Exper. Ref: HINE,J & MOOKERJEE,PK (1975) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-001 atm-m3/mole Group Method: 5.35E-002 atm-m3/mole Exper Database: 5.04E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.020E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: 0.314 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.8632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.7292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4933 Biowin6 (MITI Non-Linear Model): 0.5762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3828 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2694 BioHC Half-Life (days) : 1.8597 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.03E+004 Pa (152 mm Hg) Log Koa (Koawin est ): 2.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-010 Octanol/air (Koa) model: 1.61E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.35E-009 Mackay model : 1.18E-008 Octanol/air (Koa) model: 1.29E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2720 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.528 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 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 = 1.708 (BCF = 51.08) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 0.0504 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9354 hours (56.12 min) Half-Life from Model Lake : 86.2 hours (3.592 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.23 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.45 percent Total to Air: 91.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 0.885 1000 Water 72.3 360 1000 Soil 25 720 1000 Sediment 1.55 3.24e+003 0 Persistence Time: 85.2 hr
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