1,5-Hexadiene C6H10 structure – Flashcards
Flashcard maker : Gabriela Compton
Contents
| Molecular Formula | C6H10 |
| Average mass | 82.144 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 58.0±10.0 °C at 760 mmHg |
| Flash Point | -27.2±0.0 °C |
| Molar Refractivity | 29.3±0.3 cm3 |
| Polarizability | 11.6±0.5 10-24cm3 |
| Surface Tension | 19.9±3.0 dyne/cm |
| Molar Volume | 117.8±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 58.0±10.0 °C at 760 mmHg |
| Vapour Pressure: | 226.1±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.8±0.8 kJ/mol |
| Flash Point: | -27.2±0.0 °C |
| Index of Refraction: | 1.412 |
| Molar Refractivity: | 29.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.80 |
| ACD/LogD (pH 5.5): | 2.83 |
| ACD/BCF (pH 5.5): | 83.09 |
| ACD/KOC (pH 5.5): | 823.42 |
| ACD/LogD (pH 7.4): | 2.83 |
| ACD/BCF (pH 7.4): | 83.09 |
| ACD/KOC (pH 7.4): | 823.42 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.6±0.5 10-24cm3 |
| Surface Tension: | 19.9±3.0 dyne/cm |
| Molar Volume: | 117.8±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) = 3.02 Log Kow (Exper. database match) = 2.87 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 67.78 (Adapted Stein & Brown method) Melting Pt (deg C): -96.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 215 (Mean VP of Antoine & Grain methods) MP (exp database): -140.7 deg C BP (exp database): 59.4 deg C VP (exp database): 2.21E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 133.2 log Kow used: 2.87 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 169 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 252.82 mg/L Wat Sol (Exper. database match) = 169.00 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 : 1.69E-001 atm-m3/mole Group Method: 1.69E-001 atm-m3/mole Exper Database: 1.41E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.745E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (exp database) Log Kaw used: 0.761 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.109 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) : 0.6037 Biowin6 (MITI Non-Linear Model): 0.7657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4469 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5827 BioHC Half-Life (days) : 3.8259 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.95E+004 Pa (221 mm Hg) Log Koa (Koawin est ): 2.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-010 Octanol/air (Koa) model: 3.16E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.68E-009 Mackay model : 8.14E-009 Octanol/air (Koa) model: 2.52E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.8976 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.338 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 5.91E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.510 (BCF = 32.35) log Kow used: 2.87 (expkow database) Volatilization from Water: Henry LC: 0.141 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9286 hours (55.72 min) Half-Life from Model Lake : 86.13 hours (3.589 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.22 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.99 percent Total to Air: 96.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.84 3.04 1000 Water 86.9 360 1000 Soil 7.07 720 1000 Sediment 1.14 3.24e+003 0 Persistence Time: 70.7 hr
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