Hept-1-yne C7H12 structure – Flashcards
Flashcard maker : Karlie Mack
Contents
| Molecular Formula | C7H12 |
| Average mass | 96.170 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 99.7±3.0 °C at 760 mmHg |
| Flash Point | -2.2±0.0 °C |
| Molar Refractivity | 32.3±0.3 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 26.3±3.0 dyne/cm |
| Molar Volume | 127.8±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 99.7±3.0 °C at 760 mmHg |
| Vapour Pressure: | 43.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.5±0.8 kJ/mol |
| Flash Point: | -2.2±0.0 °C |
| Index of Refraction: | 1.419 |
| Molar Refractivity: | 32.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.12 |
| ACD/LogD (pH 5.5): | 3.37 |
| ACD/BCF (pH 5.5): | 213.83 |
| ACD/KOC (pH 5.5): | 1619.85 |
| ACD/LogD (pH 7.4): | 3.37 |
| ACD/BCF (pH 7.4): | 213.83 |
| ACD/KOC (pH 7.4): | 1619.85 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 26.3±3.0 dyne/cm |
| Molar Volume: | 127.8±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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 104.58 (Adapted Stein & Brown method) Melting Pt (deg C): -55.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 43.7 (Mean VP of Antoine & Grain methods) MP (exp database): -81 deg C BP (exp database): 99.7 deg C VP (exp database): 5.25E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 94.08 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 94 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 157.42 mg/L Wat Sol (Exper. database match) = 94.00 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 : 4.99E-002 atm-m3/mole Group Method: 6.14E-002 atm-m3/mole Exper Database: 7.07E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.878E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: 0.461 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.549 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) : 0.6241 Biowin6 (MITI Non-Linear Model): 0.8156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6585 BioHC Half-Life (days) : 4.5549 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7E+003 Pa (52.5 mm Hg) Log Koa (Koawin est ): 2.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-010 Octanol/air (Koa) model: 8.69E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-008 Mackay model : 3.43E-008 Octanol/air (Koa) model: 6.95E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2910 E-12 cm3/molecule-sec Half-Life = 0.870 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.443 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): 2.49E-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 = 1.616 (BCF = 41.28) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 0.0707 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.009 hours Half-Life from Model Lake : 93.23 hours (3.885 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.53 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.68 percent Total to Air: 93.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 22.4 20.8 1000 Water 61.7 208 1000 Soil 15 416 1000 Sediment 0.793 1.87e+003 0 Persistence Time: 79.2 hr
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