6,9-Heptadecadiene C17H32 structure – Flashcards
Flashcard maker : Jamie Hutchinson
| Molecular Formula | C17H32 |
| Average mass | 236.436 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 307.5±12.0 °C at 760 mmHg |
| Flash Point | 134.2±14.4 °C |
| Molar Refractivity | 80.9±0.3 cm3 |
| Polarizability | 32.1±0.5 10-24cm3 |
| Surface Tension | 28.2±3.0 dyne/cm |
| Molar Volume | 296.4±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 307.5±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.6±0.8 kJ/mol |
| Flash Point: | 134.2±14.4 °C |
| Index of Refraction: | 1.458 |
| Molar Refractivity: | 80.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 12 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.75 |
| ACD/LogD (pH 5.5): | 8.02 |
| ACD/BCF (pH 5.5): | 733862.81 |
| ACD/KOC (pH 5.5): | 549765.06 |
| ACD/LogD (pH 7.4): | 8.02 |
| ACD/BCF (pH 7.4): | 733862.81 |
| ACD/KOC (pH 7.4): | 549765.06 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 32.1±0.5 10-24cm3 |
| Surface Tension: | 28.2±3.0 dyne/cm |
| Molar Volume: | 296.4±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) = 8.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.81 (Adapted Stein & Brown method) Melting Pt (deg C): 8.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00327 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0007199 log Kow used: 8.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041189 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: 5.23E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.413E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.26 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8518 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2733 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0447 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5779 Biowin6 (MITI Non-Linear Model): 0.6404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0333 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9999 BioHC Half-Life (days) : 9.9968 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.436 Pa (0.00327 mm Hg) Log Koa (Koawin est ): 5.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E-006 Octanol/air (Koa) model: 2.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000248 Mackay model : 0.00055 Octanol/air (Koa) model: 1.65E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1421 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 142.3421 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.252E+005 Log Koc: 5.097 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 = 1.584 (BCF = 38.34) log Kow used: 8.26 (estimated) Volatilization from Water: Henry LC: 5.23 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.569 hours Half-Life from Model Lake : 146.1 hours (6.086 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.10 percent Total biodegradation: 0.57 percent Total sludge adsorption: 81.64 percent Total to Air: 13.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0502 0.694 1000 Water 5.75 208 1000 Soil 29.9 416 1000 Sediment 64.3 1.87e+003 0 Persistence Time: 665 hr
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