2,2,4-Trimethyl-1,3-pentadienol diisobutyrate C16H30O4 structure – Flashcards
Flashcard maker : Suzette Hendon
Contents
| Molecular Formula | C16H30O4 |
| Average mass | 286.407 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 280.0±0.0 °C at 760 mmHg |
| Flash Point | 154.6±18.8 °C |
| Molar Refractivity | 79.5±0.3 cm3 |
| Polarizability | 31.5±0.5 10-24cm3 |
| Surface Tension | 29.7±3.0 dyne/cm |
| Molar Volume | 301.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 280.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.9±3.0 kJ/mol |
| Flash Point: | 154.6±18.8 °C |
| Index of Refraction: | 1.441 |
| Molar Refractivity: | 79.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.04 |
| ACD/LogD (pH 5.5): | 4.12 |
| ACD/BCF (pH 5.5): | 790.87 |
| ACD/KOC (pH 5.5): | 4131.10 |
| ACD/LogD (pH 7.4): | 4.12 |
| ACD/BCF (pH 7.4): | 790.87 |
| ACD/KOC (pH 7.4): | 4131.10 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 31.5±0.5 10-24cm3 |
| Surface Tension: | 29.7±3.0 dyne/cm |
| Molar Volume: | 301.2±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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.50 (Adapted Stein & Brown method) Melting Pt (deg C): -30.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0085 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9422 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-006 atm-m3/mole Group Method: 1.07E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.400E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -3.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7756 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months) Biowin4 (Primary Survey Model) : 3.7390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4652 Biowin6 (MITI Non-Linear Model): 0.4340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4284 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): 1.17 Pa (0.00874 mm Hg) Log Koa (Koawin est ): 8.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-006 Octanol/air (Koa) model: 5.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.3E-005 Mackay model : 0.000206 Octanol/air (Koa) model: 0.00412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4614 E-12 cm3/molecule-sec Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 607.5 Log Koc: 2.784 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.490E-002 L/mol-sec Kb Half-Life at pH 8: 1.474 years Kb Half-Life at pH 7: 14.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.081 (BCF = 1206) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 94.33 hours (3.93 days) Half-Life from Model Lake : 1171 hours (48.79 days) Removal In Wastewater Treatment: Total removal: 74.70 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.92 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.622 22.4 1000 Water 12.1 900 1000 Soil 64.5 1.8e+003 1000 Sediment 22.8 8.1e+003 0 Persistence Time: 1.35e+003 hr
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