Methacrylic acid C4H6O2 structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C4H6O2 |
| Average mass | 86.089 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 160.5±0.0 °C at 760 mmHg |
| Flash Point | 76.7±0.0 °C |
| Molar Refractivity | 21.7±0.3 cm3 |
| Polarizability | 8.6±0.5 10-24cm3 |
| Surface Tension | 30.9±3.0 dyne/cm |
| Molar Volume | 84.1±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 160.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.2±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.8±6.0 kJ/mol |
| Flash Point: | 76.7±0.0 °C |
| Index of Refraction: | 1.430 |
| Molar Refractivity: | 21.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.83 |
| ACD/LogD (pH 5.5): | -0.15 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 7.14 |
| ACD/LogD (pH 7.4): | -1.96 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 8.6±0.5 10-24cm3 |
| Surface Tension: | 30.9±3.0 dyne/cm |
| Molar Volume: | 84.1±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) = 0.99 Log Kow (Exper. database match) = 0.93 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.35 (Adapted Stein & Brown method) Melting Pt (deg C): -7.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods) MP (exp database): 16 deg C BP (exp database): 163 deg C VP (exp database): 9.90E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.07e+004 log Kow used: 0.93 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.9e+004 mg/L (25 deg C) Exper. Ref: ISHOW (NA--) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30483 mg/L Wat Sol (Exper. database match) = 89000.00 Exper. Ref: ISHOW (NA--) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-007 atm-m3/mole Group Method: 7.39E-007 atm-m3/mole Exper Database: 3.88E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.871E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (exp database) Log Kaw used: -4.800 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7793 Biowin2 (Non-Linear Model) : 0.9190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6500 Biowin6 (MITI Non-Linear Model): 0.7775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7962 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): 132 Pa (0.99 mm Hg) Log Koa (Koawin est ): 5.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-008 Octanol/air (Koa) model: 1.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.21E-007 Mackay model : 1.82E-006 Octanol/air (Koa) model: 1.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6460 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.895 Log Koc: 0.278 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (expkow database) Volatilization from Water: Henry LC: 3.88E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1401 hours (58.38 days) Half-Life from Model Lake : 1.536E+004 hours (640.1 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.46 8.77 1000 Water 40 208 1000 Soil 58.5 416 1000 Sediment 0.0744 1.87e+003 0 Persistence Time: 250 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
