4-Butoxy-1-butanol C8H18O2 structure – Flashcards
Flashcard maker : Ashlynn Thompson
| Molecular Formula | C8H18O2 |
| Average mass | 146.227 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 219.5±8.0 °C at 760 mmHg |
| Flash Point | 62.5±6.3 °C |
| Molar Refractivity | 42.4±0.3 cm3 |
| Polarizability | 16.8±0.5 10-24cm3 |
| Surface Tension | 30.6±3.0 dyne/cm |
| Molar Volume | 164.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 219.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.0±6.0 kJ/mol |
| Flash Point: | 62.5±6.3 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 42.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.40 |
| ACD/LogD (pH 5.5): | 1.36 |
| ACD/BCF (pH 5.5): | 6.39 |
| ACD/KOC (pH 5.5): | 131.36 |
| ACD/LogD (pH 7.4): | 1.36 |
| ACD/BCF (pH 7.4): | 6.39 |
| ACD/KOC (pH 7.4): | 131.36 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 16.8±0.5 10-24cm3 |
| Surface Tension: | 30.6±3.0 dyne/cm |
| Molar Volume: | 164.5±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) = 1.55 Log Kow (Exper. database match) = 1.86 Exper. Ref: Funasaki,N et al. (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.83 (Adapted Stein & Brown method) Melting Pt (deg C): 2.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0454 (Mean VP of Antoine & Grain methods) MP (exp database): -45.1 deg C BP (exp database): 208 deg C VP (exp database): 1.55E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6577 log Kow used: 1.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9900 mg/L (20 deg C) Exper. Ref: EPA Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16207 mg/L Wat Sol (Exper. database match) = 9900.00 Exper. Ref: EPA ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-007 atm-m3/mole Group Method: 4.15E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.328E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (exp database) Log Kaw used: -5.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5977 Biowin2 (Non-Linear Model) : 0.6140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3257 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7860 Biowin6 (MITI Non-Linear Model): 0.9026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4962 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): 20.7 Pa (0.155 mm Hg) Log Koa (Koawin est ): 7.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-007 Octanol/air (Koa) model: 2.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.24E-006 Mackay model : 1.16E-005 Octanol/air (Koa) model: 0.000201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9474 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.732 (BCF = 5.398) log Kow used: 1.86 (expkow database) Volatilization from Water: Henry LC: 4.15E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.706E+004 hours (710.9 days) Half-Life from Model Lake : 1.862E+005 hours (7759 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.678 8.87 1000 Water 28.1 208 1000 Soil 71.1 416 1000 Sediment 0.0791 1.87e+003 0 Persistence Time: 333 hr
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