Isoprene C5H8 structure – Flashcards
Flashcard maker : Chad Lipe
Contents
| Molecular Formula | C5H8 |
| Average mass | 68.117 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 34.1±0.0 °C at 760 mmHg |
| Flash Point | -53.9±0.0 °C |
| Molar Refractivity | 24.5±0.3 cm3 |
| Polarizability | 9.7±0.5 10-24cm3 |
| Surface Tension | 17.0±3.0 dyne/cm |
| Molar Volume | 101.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 34.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 549.0±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 26.8±0.8 kJ/mol |
| Flash Point: | -53.9±0.0 °C |
| Index of Refraction: | 1.400 |
| Molar Refractivity: | 24.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.41 |
| ACD/LogD (pH 5.5): | 2.22 |
| ACD/BCF (pH 5.5): | 28.73 |
| ACD/KOC (pH 5.5): | 384.98 |
| ACD/LogD (pH 7.4): | 2.22 |
| ACD/BCF (pH 7.4): | 28.73 |
| ACD/KOC (pH 7.4): | 384.98 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.7±0.5 10-24cm3 |
| Surface Tension: | 17.0±3.0 dyne/cm |
| Molar Volume: | 101.1±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) = 2.58 Log Kow (Exper. database match) = 2.42 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 34.95 (Adapted Stein & Brown method) Melting Pt (deg C): -118.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 551 (Mean VP of Antoine & Grain methods) MP (exp database): -145.9 deg C BP (exp database): 34 deg C VP (exp database): 5.50E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 338.6 log Kow used: 2.42 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 642 mg/L (25 deg C) Exper. Ref: MCAULIFFE,C (1966) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1186.5 mg/L Wat Sol (Exper. database match) = 642.00 Exper. Ref: MCAULIFFE,C (1966) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-001 atm-m3/mole Group Method: 6.14E-002 atm-m3/mole Exper Database: 7.67E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.459E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (exp database) Log Kaw used: 0.496 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.924 Log Koa (experimental database): 2.060 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0486 (weeks ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5408 Biowin6 (MITI Non-Linear Model): 0.6729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3889 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3597 BioHC Half-Life (days) : 2.2892 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.33E+004 Pa (550 mm Hg) Log Koa (Exp database): 2.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E-011 Octanol/air (Koa) model: 2.82E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.48E-009 Mackay model : 3.27E-009 Octanol/air (Koa) model: 2.25E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1360 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.221 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec Half-Life = 0.819 Days (at 7E11 mol/cm3) Half-Life = 19.646 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.38E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.163 (BCF = 14.57) log Kow used: 2.42 (expkow database) Volatilization from Water: Henry LC: 0.0767 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8485 hours (50.91 min) Half-Life from Model Lake : 78.46 hours (3.269 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.76 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.92 percent Total to Air: 95.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.75 2.24 1000 Water 90.3 360 1000 Soil 5.43 720 1000 Sediment 0.555 3.24e+003 0 Persistence Time: 68.2 hr
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