Dimethyl oxalate C4H6O4 structure – Flashcards
Flashcard maker : Deacon Kirby
Contents
| Molecular Formula | C4H6O4 |
| Average mass | 118.088 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 163.5±0.0 °C at 760 mmHg |
| Flash Point | 75.0±0.0 °C |
| Molar Refractivity | 24.1±0.3 cm3 |
| Polarizability | 9.6±0.5 10-24cm3 |
| Surface Tension | 31.6±3.0 dyne/cm |
| Molar Volume | 101.5±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 163.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.0±3.0 kJ/mol |
| Flash Point: | 75.0±0.0 °C |
| Index of Refraction: | 1.391 |
| Molar Refractivity: | 24.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.34 |
| ACD/LogD (pH 5.5): | 0.06 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 25.62 |
| ACD/LogD (pH 7.4): | 0.06 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 25.62 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 9.6±0.5 10-24cm3 |
| Surface Tension: | 31.6±3.0 dyne/cm |
| Molar Volume: | 101.5±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) = -0.58 Log Kow (Exper. database match) = -0.17 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.75 (Adapted Stein & Brown method) Melting Pt (deg C): -120.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04 (Modified Grain method) MP (exp database): 54.3 deg C BP (exp database): 163.5 deg C VP (exp database): 1.14E+00 mm Hg at 25 deg C Subcooled liquid VP: 2.22 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): 1.425e+005 log Kow used: -0.17 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.03e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7669e+005 mg/L Wat Sol (Exper. database match) = 60300.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.94E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.134E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (exp database) Log Kaw used: -3.920 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0397 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2186 (weeks ) Biowin4 (Primary Survey Model) : 4.1353 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0491 Biowin6 (MITI Non-Linear Model): 0.9828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0206 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): 296 Pa (2.22 mm Hg) Log Koa (Koawin est ): 3.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-008 Octanol/air (Koa) model: 1.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-007 Mackay model : 8.11E-007 Octanol/air (Koa) model: 1.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4352 E-12 cm3/molecule-sec Half-Life = 24.577 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.88E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.588 Log Koc: 0.201 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: -0.17 (expkow database) Volatilization from Water: Henry LC: 2.94E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 217.5 hours (9.063 days) Half-Life from Model Lake : 2464 hours (102.7 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.82 590 1000 Water 44.4 360 1000 Soil 47.7 720 1000 Sediment 0.0817 3.24e+003 0 Persistence Time: 380 hr
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