2,2-dimethyl-3-acetyl-cyclobutyl-ethanal C10H16O2 structure – Flashcards
Flashcard maker : Kaiya Hebert
| Molecular Formula | C10H16O2 |
| Average mass | 168.233 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 242.3±13.0 °C at 760 mmHg |
| Flash Point | 88.7±16.8 °C |
| Molar Refractivity | 46.5±0.3 cm3 |
| Polarizability | 18.4±0.5 10-24cm3 |
| Surface Tension | 29.0±3.0 dyne/cm |
| Molar Volume | 175.5±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 242.3±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.9±3.0 kJ/mol |
| Flash Point: | 88.7±16.8 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 46.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.19 |
| ACD/LogD (pH 5.5): | 1.33 |
| ACD/BCF (pH 5.5): | 6.06 |
| ACD/KOC (pH 5.5): | 126.44 |
| ACD/LogD (pH 7.4): | 1.33 |
| ACD/BCF (pH 7.4): | 6.06 |
| ACD/KOC (pH 7.4): | 126.44 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 18.4±0.5 10-24cm3 |
| Surface Tension: | 29.0±3.0 dyne/cm |
| Molar Volume: | 175.5±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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.77 (Adapted Stein & Brown method) Melting Pt (deg C): 37.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0401 (Modified Grain method) Subcooled liquid VP: 0.0523 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4472 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-007 atm-m3/mole Group Method: 1.62E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.985E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -5.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7750 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6151 (weeks-months) Biowin4 (Primary Survey Model) : 3.6260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9036 Biowin6 (MITI Non-Linear Model): 0.8919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0213 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): 6.97 Pa (0.0523 mm Hg) Log Koa (Koawin est ): 6.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.3E-007 Octanol/air (Koa) model: 1.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-005 Mackay model : 3.44E-005 Octanol/air (Koa) model: 9.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1340 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.55 Log Koc: 1.099 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 = 0.334 (BCF = 2.157) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.688E+004 hours (1953 days) Half-Life from Model Lake : 5.115E+005 hours (2.131E+004 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.13 5.35 1000 Water 38.6 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 909 hr
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