2-Heptyne C7H12 structure – Flashcards
Flashcard maker : Alice Rees
Contents
| Molecular Formula | C7H12 |
| Average mass | 96.170 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 111.9±3.0 °C at 760 mmHg |
| Flash Point | 8.0±11.2 °C |
| Molar Refractivity | 32.5±0.3 cm3 |
| Polarizability | 12.9±0.5 10-24cm3 |
| Surface Tension | 26.4±3.0 dyne/cm |
| Molar Volume | 127.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 111.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 26.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.6±0.8 kJ/mol |
| Flash Point: | 8.0±11.2 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 32.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.05 |
| ACD/LogD (pH 5.5): | 2.61 |
| ACD/BCF (pH 5.5): | 56.91 |
| ACD/KOC (pH 5.5): | 628.04 |
| ACD/LogD (pH 7.4): | 2.61 |
| ACD/BCF (pH 7.4): | 56.91 |
| ACD/KOC (pH 7.4): | 628.04 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.9±0.5 10-24cm3 |
| Surface Tension: | 26.4±3.0 dyne/cm |
| Molar Volume: | 127.4±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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 113.42 (Adapted Stein & Brown method) Melting Pt (deg C): -22.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 26.3 (Mean VP of Antoine & Grain methods) BP (exp database): 112 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 84.24 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 164 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.71 mg/L Wat Sol (Exper. database match) = 164.00 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 : 2.52E-002 atm-m3/mole Group Method: 1.99E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.951E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: 0.013 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8102 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9781 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5751 Biowin6 (MITI Non-Linear Model): 0.7458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4952 BioHC Half-Life (days) : 3.1275 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.31E+003 Pa (24.8 mm Hg) Log Koa (Koawin est ): 3.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E-010 Octanol/air (Koa) model: 2.74E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.28E-008 Mackay model : 7.26E-008 Octanol/air (Koa) model: 2.19E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0140 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.659 (BCF = 45.61) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 0.0199 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.03 hours Half-Life from Model Lake : 93.46 hours (3.894 days) Removal In Wastewater Treatment: Total removal: 88.80 percent Total biodegradation: 0.04 percent Total sludge adsorption: 3.22 percent Total to Air: 85.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.99 8.27 1000 Water 51 208 1000 Soil 40.3 416 1000 Sediment 0.711 1.87e+003 0 Persistence Time: 96.3 hr
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