4-Penten-1-ol C5H10O structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | C5H10O |
| Average mass | 86.132 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 141.0±0.0 °C at 760 mmHg |
| Flash Point | 43.3±0.0 °C |
| Molar Refractivity | 26.5±0.3 cm3 |
| Polarizability | 10.5±0.5 10-24cm3 |
| Surface Tension | 27.2±3.0 dyne/cm |
| Molar Volume | 103.7±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: | 141.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.5±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.1±6.0 kJ/mol |
| Flash Point: | 43.3±0.0 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 26.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.02 |
| ACD/LogD (pH 5.5): | 0.91 |
| ACD/BCF (pH 5.5): | 2.88 |
| ACD/KOC (pH 5.5): | 74.17 |
| ACD/LogD (pH 7.4): | 0.91 |
| ACD/BCF (pH 7.4): | 2.88 |
| ACD/KOC (pH 7.4): | 74.17 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 10.5±0.5 10-24cm3 |
| Surface Tension: | 27.2±3.0 dyne/cm |
| Molar Volume: | 103.7±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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 135.26 (Adapted Stein & Brown method) Melting Pt (deg C): -51.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23 (Mean VP of Antoine & Grain methods) BP (exp database): 141 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.917e+004 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5.7e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21434 mg/L Wat Sol (Exper. database match) = 57000.00 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 : 9.88E-006 atm-m3/mole Group Method: 4.35E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.452E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -3.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8653 Biowin2 (Non-Linear Model) : 0.9480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1688 (weeks ) Biowin4 (Primary Survey Model) : 3.8529 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7838 Biowin6 (MITI Non-Linear Model): 0.9181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8262 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 268 Pa (2.01 mm Hg) Log Koa (Koawin est ): 4.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-008 Octanol/air (Koa) model: 9.64E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-007 Mackay model : 8.96E-007 Octanol/air (Koa) model: 7.71E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0227 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 6.5E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.506 Log Koc: 0.654 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 = 0.221 (BCF = 1.662) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 9.88E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.94 hours (2.331 days) Half-Life from Model Lake : 688.1 hours (28.67 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.859 5.8 1000 Water 42.4 360 1000 Soil 56.7 720 1000 Sediment 0.0892 3.24e+003 0 Persistence Time: 345 hr
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