1-Isopropoxypropane C6H14O structure – Flashcards
Flashcard maker : Kayden Hussain
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 80.4±3.0 °C at 760 mmHg |
| Flash Point | -7.7±8.8 °C |
| Molar Refractivity | 31.5±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 21.1±3.0 dyne/cm |
| Molar Volume | 134.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 80.4±3.0 °C at 760 mmHg |
| Vapour Pressure: | 94.7±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.8±3.0 kJ/mol |
| Flash Point: | -7.7±8.8 °C |
| Index of Refraction: | 1.386 |
| Molar Refractivity: | 31.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.86 |
| ACD/LogD (pH 5.5): | 1.92 |
| ACD/BCF (pH 5.5): | 17.08 |
| ACD/KOC (pH 5.5): | 265.35 |
| ACD/LogD (pH 7.4): | 1.92 |
| ACD/BCF (pH 7.4): | 17.08 |
| ACD/KOC (pH 7.4): | 265.35 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 21.1±3.0 dyne/cm |
| Molar Volume: | 134.3±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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 82.38 (Adapted Stein & Brown method) Melting Pt (deg C): -87.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 85.7 (Mean VP of Antoine & Grain methods) BP (exp database): 83 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2452 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4700 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9264 mg/L Wat Sol (Exper. database match) = 4700.00 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 : 2.68E-003 atm-m3/mole Group Method: 3.01E-003 atm-m3/mole Exper Database: 2.45E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.699E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -0.999 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3515 Biowin2 (Non-Linear Model) : 0.1334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9647 (weeks ) Biowin4 (Primary Survey Model) : 3.6906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4590 Biowin6 (MITI Non-Linear Model): 0.5711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2262 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.11E+004 Pa (82.9 mm Hg) Log Koa (Koawin est ): 2.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E-010 Octanol/air (Koa) model: 2.23E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.8E-009 Mackay model : 2.17E-008 Octanol/air (Koa) model: 1.79E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6126 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.53 Log Koc: 1.098 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 = 0.808 (BCF = 6.421) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 0.00245 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.273 hours Half-Life from Model Lake : 98.65 hours (4.11 days) Removal In Wastewater Treatment: Total removal: 50.36 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.30 percent Total to Air: 49.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.71 11.4 1000 Water 58.5 360 1000 Soil 31.6 720 1000 Sediment 0.198 3.24e+003 0 Persistence Time: 112 hr
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