1-Hepten-3-ol C7H14O structure – Flashcards
Flashcard maker : Darryl Wooten
Contents
| Molecular Formula | C7H14O |
| Average mass | 114.186 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 154.5±8.0 °C at 760 mmHg |
| Flash Point | 48.8±5.2 °C |
| Molar Refractivity | 35.7±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 27.5±3.0 dyne/cm |
| Molar Volume | 137.1±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: | 154.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.2±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.6±6.0 kJ/mol |
| Flash Point: | 48.8±5.2 °C |
| Index of Refraction: | 1.434 |
| Molar Refractivity: | 35.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.11 |
| ACD/LogD (pH 5.5): | 1.86 |
| ACD/BCF (pH 5.5): | 15.35 |
| ACD/KOC (pH 5.5): | 245.79 |
| ACD/LogD (pH 7.4): | 1.86 |
| ACD/BCF (pH 7.4): | 15.35 |
| ACD/KOC (pH 7.4): | 245.79 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 27.5±3.0 dyne/cm |
| Molar Volume: | 137.1±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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.08 (Adapted Stein & Brown method) Melting Pt (deg C): -40.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.81 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5435 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4015.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.239E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -3.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9603 Biowin2 (Non-Linear Model) : 0.9872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4051 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0815 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6501 Biowin6 (MITI Non-Linear Model): 0.8216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 96.4 Pa (0.723 mm Hg) Log Koa (Koawin est ): 5.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E-008 Octanol/air (Koa) model: 4.35E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-006 Mackay model : 2.49E-006 Octanol/air (Koa) model: 3.48E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9339 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.297 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): 1.81E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.46 Log Koc: 1.129 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 = 0.920 (BCF = 8.325) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.74E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 37.05 hours (1.544 days) Half-Life from Model Lake : 493.8 hours (20.57 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 percent Total to Air: 0.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.955 5.12 1000 Water 31.2 208 1000 Soil 67.7 416 1000 Sediment 0.111 1.87e+003 0 Persistence Time: 259 hr
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