(Z)-2-Heptene C7H14 structure – Flashcards
Flashcard maker : Ann Ricker
| Molecular Formula | C7H14 |
| Average mass | 98.186 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 98.5±0.0 °C at 760 mmHg |
| Flash Point | -6.1±0.0 °C |
| Molar Refractivity | 34.5±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 21.9±3.0 dyne/cm |
| Molar Volume | 137.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 98.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 45.8±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.4±0.8 kJ/mol |
| Flash Point: | -6.1±0.0 °C |
| Index of Refraction: | 1.416 |
| Molar Refractivity: | 34.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.96 |
| ACD/LogD (pH 5.5): | 3.31 |
| ACD/BCF (pH 5.5): | 191.80 |
| ACD/KOC (pH 5.5): | 1498.57 |
| ACD/LogD (pH 7.4): | 3.31 |
| ACD/BCF (pH 7.4): | 191.80 |
| ACD/KOC (pH 7.4): | 1498.57 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 21.9±3.0 dyne/cm |
| Molar Volume: | 137.7±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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.56 (Adapted Stein & Brown method) Melting Pt (deg C): -81.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 46.8 (Mean VP of Antoine & Grain methods) MP (exp database): -109.5 deg C BP (exp database): 98 deg C VP (exp database): 4.89E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.08 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 15 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 14.5 mg/L (25 deg C) Exper. Ref: HINE,J & MOOKERJEE,PK (1975) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.471 mg/L Wat Sol (Exper. database match) = 15.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 14.50 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 : 5.62E-001 atm-m3/mole Group Method: 5.23E-001 atm-m3/mole Exper Database: 4.17E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.945E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: 1.250 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8092 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9751 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5815 Biowin6 (MITI Non-Linear Model): 0.7456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2901 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4819 BioHC Half-Life (days) : 3.0334 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.52E+003 Pa (48.9 mm Hg) Log Koa (Koawin est ): 2.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E-010 Octanol/air (Koa) model: 5.01E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.66E-008 Mackay model : 3.68E-008 Octanol/air (Koa) model: 4.01E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.4140 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.0140 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.67E-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 = 2.044 (BCF = 110.8) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.417 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.013 hours Half-Life from Model Lake : 94.13 hours (3.922 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.42 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.78 percent Total to Air: 91.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.13 1.71 1000 Water 81.7 208 1000 Soil 12.5 416 1000 Sediment 2.76 1.87e+003 0 Persistence Time: 59.7 hr
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