Dimethyl malonate C5H8O4 structure – Flashcards
Flashcard maker : Carmen Dawson
Contents
| Molecular Formula | C5H8O4 |
| Average mass | 132.115 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 177.1±8.0 °C at 760 mmHg |
| Flash Point | 90.0±0.0 °C |
| Molar Refractivity | 28.8±0.3 cm3 |
| Polarizability | 11.4±0.5 10-24cm3 |
| Surface Tension | 31.9±3.0 dyne/cm |
| Molar Volume | 118.0±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 177.1±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.3±3.0 kJ/mol |
| Flash Point: | 90.0±0.0 °C |
| Index of Refraction: | 1.402 |
| Molar Refractivity: | 28.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.36 |
| ACD/LogD (pH 5.5): | 0.14 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 28.56 |
| ACD/LogD (pH 7.4): | 0.14 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 28.56 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 11.4±0.5 10-24cm3 |
| Surface Tension: | 31.9±3.0 dyne/cm |
| Molar Volume: | 118.0±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) = -0.09 Log Kow (Exper. database match) = -0.05 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 121.41 (Adapted Stein & Brown method) Melting Pt (deg C): -107.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.902 (Mean VP of Antoine & Grain methods) MP (exp database): -61.9 deg C BP (exp database): 181.4 deg C VP (exp database): 9.00E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.951e+004 log Kow used: -0.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1984e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.576E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (exp database) Log Kaw used: -4.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1876 (weeks ) Biowin4 (Primary Survey Model) : 4.1150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0568 Biowin6 (MITI Non-Linear Model): 0.9832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0466 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): 120 Pa (0.9 mm Hg) Log Koa (Koawin est ): 4.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-008 Octanol/air (Koa) model: 1.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.03E-007 Mackay model : 2E-006 Octanol/air (Koa) model: 1.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5250 E-12 cm3/molecule-sec Half-Life = 20.375 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.738 Log Koc: 0.240 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.682E+000 L/mol-sec Kb Half-Life at pH 8: 2.179 days Kb Half-Life at pH 7: 21.790 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.05 (expkow database) Volatilization from Water: Henry LC: 4.17E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1615 hours (67.29 days) Half-Life from Model Lake : 1.771E+004 hours (738.1 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.59 489 1000 Water 42.2 360 1000 Soil 53.1 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 441 hr
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