1-?1-oxidanylhexane C6H13O structure – Flashcards
Flashcard maker : Oscar Hall
| Molecular Formula | C6H13O |
| Average mass | Da |
| Density | |
| Boiling Point | 158.2±3.0 °C at 760 mmHg |
| Flash Point | 62.5±4.6 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 158.2±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.0±6.0 kJ/mol |
| Flash Point: | 62.5±4.6 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.94 |
| ACD/LogD (pH 5.5): | 1.92 |
| ACD/BCF (pH 5.5): | 16.85 |
| ACD/KOC (pH 5.5): | 262.76 |
| ACD/LogD (pH 7.4): | 1.92 |
| ACD/BCF (pH 7.4): | 16.85 |
| ACD/KOC (pH 7.4): | 262.76 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Log Kow (Exper. database match) = 2.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.09 (Adapted Stein & Brown method) Melting Pt (deg C): -37.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.881 (Mean VP of Antoine & Grain methods) MP (exp database): -44.6 deg C BP (exp database): 157.6 deg C VP (exp database): 9.28E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6885 log Kow used: 2.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5900 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 6260 mg/L (25 deg C) Exper. Ref: HANSCH,C ET AL. (1968) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7135.9 mg/L Wat Sol (Exper. database match) = 5900.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 6260.00 Exper. Ref: HANSCH,C ET AL. (1968) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-005 atm-m3/mole Group Method: 1.94E-005 atm-m3/mole Exper Database: 1.71E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.720E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (exp database) Log Kaw used: -3.155 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.185 Log Koa (experimental database): 5.180 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9661 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0988 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8168 Biowin6 (MITI Non-Linear Model): 0.9397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7015 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): 124 Pa (0.928 mm Hg) Log Koa (Exp database): 5.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E-008 Octanol/air (Koa) model: 3.72E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.76E-007 Mackay model : 1.94E-006 Octanol/air (Koa) model: 2.97E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7161 E-12 cm3/molecule-sec Half-Life = 1.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.311 Log Koc: 0.920 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 = 0.863 (BCF = 7.296) log Kow used: 2.03 (expkow database) Volatilization from Water: Henry LC: 1.71E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 35.64 hours (1.485 days) Half-Life from Model Lake : 473.6 hours (19.73 days) Removal In Wastewater Treatment: Total removal: 3.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 percent Total to Air: 0.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.1 20.5 1000 Water 31.2 208 1000 Soil 65.6 416 1000 Sediment 0.103 1.87e+003 0 Persistence Time: 263 hr
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