3-fluorpropan-1-ol C3H7FO structure – Flashcards
Flashcard maker : Christine Brunetti
Contents
| Molecular Formula | C3H7FO |
| Average mass | 78.086 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 127.8±0.0 °C at 760 mmHg |
| Flash Point | 38.5±10.6 °C |
| Molar Refractivity | 17.6±0.3 cm3 |
| Polarizability | 7.0±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 81.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 127.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 5.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.6±6.0 kJ/mol |
| Flash Point: | 38.5±10.6 °C |
| Index of Refraction: | 1.355 |
| Molar Refractivity: | 17.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.17 |
| ACD/LogD (pH 5.5): | -0.13 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 20.35 |
| ACD/LogD (pH 7.4): | -0.13 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 20.35 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 7.0±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 81.0±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) = 0.29 Log Kow (Exper. database match) = -0.28 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 92.34 (Adapted Stein & Brown method) Melting Pt (deg C): -73.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59 (Mean VP of Antoine & Grain methods) BP (exp database): 127.8 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.4e+005 log Kow used: -0.28 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.373E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.28 (exp database) Log Kaw used: -3.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8691 Biowin2 (Non-Linear Model) : 0.9534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1866 (weeks ) Biowin4 (Primary Survey Model) : 3.8645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8066 Biowin6 (MITI Non-Linear Model): 0.1941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0468 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): 559 Pa (4.19 mm Hg) Log Koa (Koawin est ): 3.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E-009 Octanol/air (Koa) model: 3.33E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.94E-007 Mackay model : 4.3E-007 Octanol/air (Koa) model: 2.67E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9696 E-12 cm3/molecule-sec Half-Life = 2.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.12E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.443 Log Koc: 0.388 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 = 0.500 (BCF = 3.162) log Kow used: -0.28 (expkow database) Volatilization from Water: Henry LC: 9.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.71 hours (2.321 days) Half-Life from Model Lake : 681.8 hours (28.41 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.84 51.6 1000 Water 46.7 360 1000 Soil 48.4 720 1000 Sediment 0.0858 3.24e+003 0 Persistence Time: 337 hr
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