Isobutyl acrylate C7H12O2 structure – Flashcards
Flashcard maker : James Hopper
Contents
| Molecular Formula | C7H12O2 |
| Average mass | 128.169 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 132.0±0.0 °C at 760 mmHg |
| Flash Point | 34.5±12.0 °C |
| Molar Refractivity | 35.9±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 143.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 132.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 9.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.0±3.0 kJ/mol |
| Flash Point: | 34.5±12.0 °C |
| Index of Refraction: | 1.417 |
| Molar Refractivity: | 35.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.20 |
| ACD/LogD (pH 5.5): | 2.14 |
| ACD/BCF (pH 5.5): | 24.96 |
| ACD/KOC (pH 5.5): | 348.14 |
| ACD/LogD (pH 7.4): | 2.14 |
| ACD/BCF (pH 7.4): | 24.96 |
| ACD/KOC (pH 7.4): | 348.14 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 143.0±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) = 2.13 Log Kow (Exper. database match) = 2.22 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.17 (Adapted Stein & Brown method) Melting Pt (deg C): -57.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods) MP (exp database): -61 deg C BP (exp database): 132 deg C VP (exp database): 8.07E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1188 log Kow used: 2.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1800 mg/L (25 deg C) Exper. Ref: ULLMANN A21:159 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2405.5 mg/L Wat Sol (Exper. database match) = 1800.00 Exper. Ref: ULLMANN A21:159 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-004 atm-m3/mole Group Method: 1.51E-004 atm-m3/mole Exper Database: 7.56E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.297E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (exp database) Log Kaw used: -1.510 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0561 (weeks ) Biowin4 (Primary Survey Model) : 3.8918 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6927 Biowin6 (MITI Non-Linear Model): 0.8489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4884 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): 1.08E+003 Pa (8.07 mm Hg) Log Koa (Koawin est ): 3.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79E-009 Octanol/air (Koa) model: 1.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-007 Mackay model : 2.23E-007 Octanol/air (Koa) model: 1.05E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7639 E-12 cm3/molecule-sec Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.325 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.78 Log Koc: 1.529 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.330E-002 L/mol-sec Kb Half-Life at pH 8: 1.651 years Kb Half-Life at pH 7: 16.512 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.009 (BCF = 10.22) log Kow used: 2.22 (expkow database) Volatilization from Water: Henry LC: 0.000756 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.032 hours Half-Life from Model Lake : 117.1 hours (4.879 days) Removal In Wastewater Treatment: Total removal: 26.20 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.97 percent Total to Air: 24.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.19 16.7 1000 Water 34.8 360 1000 Soil 58.9 720 1000 Sediment 0.16 3.24e+003 0 Persistence Time: 209 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
