Malonic acid C3H4O4 structure – Flashcards
Flashcard maker : Carol Rushing
Contents
| Molecular Formula | C3H4O4 |
| Average mass | 104.062 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 386.8±25.0 °C at 760 mmHg |
| Flash Point | 201.9±19.7 °C |
| Molar Refractivity | 19.1±0.3 cm3 |
| Polarizability | 7.6±0.5 10-24cm3 |
| Surface Tension | 70.6±3.0 dyne/cm |
| Molar Volume | 67.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 386.8±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.8±6.0 kJ/mol |
| Flash Point: | 201.9±19.7 °C |
| Index of Refraction: | 1.479 |
| Molar Refractivity: | 19.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.56 |
| ACD/LogD (pH 5.5): | -3.33 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -5.21 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 7.6±0.5 10-24cm3 |
| Surface Tension: | 70.6±3.0 dyne/cm |
| Molar Volume: | 67.3±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) = -1.25 Log Kow (Exper. database match) = -0.81 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.11 (Adapted Stein & Brown method) Melting Pt (deg C): 73.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00101 (Modified Grain method) MP (exp database): 135 dec deg C VP (exp database): 1.50E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0184 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7.63e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 763000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.69E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.383E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (exp database) Log Kaw used: -7.959 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8434 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6984 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4687 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8143 Biowin6 (MITI Non-Linear Model): 0.9020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2356 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): 2.45 Pa (0.0184 mm Hg) Log Koa (Koawin est ): 7.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-006 Octanol/air (Koa) model: 3.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.42E-005 Mackay model : 9.78E-005 Octanol/air (Koa) model: 0.000277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5654 E-12 cm3/molecule-sec Half-Life = 6.833 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 81.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.423 Log Koc: 0.534 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: -0.81 (expkow database) Volatilization from Water: Henry LC: 2.69E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.22E+006 hours (9.251E+004 days) Half-Life from Model Lake : 2.422E+007 hours (1.009E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00947 164 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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