diethylmaleate C8H12O4 structure – Flashcards
Flashcard maker : Marlon Riddle
Contents
| Molecular Formula | C8H12O4 |
| Average mass | 172.178 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 214.0±0.0 °C at 760 mmHg |
| Flash Point | 93.3±0.0 °C |
| Molar Refractivity | 42.7±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 33.3±3.0 dyne/cm |
| Molar Volume | 161.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 214.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.0±3.0 kJ/mol |
| Flash Point: | 93.3±0.0 °C |
| Index of Refraction: | 1.443 |
| Molar Refractivity: | 42.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.68 |
| ACD/LogD (pH 5.5): | 1.28 |
| ACD/BCF (pH 5.5): | 5.54 |
| ACD/KOC (pH 5.5): | 118.49 |
| ACD/LogD (pH 7.4): | 1.28 |
| ACD/BCF (pH 7.4): | 5.54 |
| ACD/KOC (pH 7.4): | 118.49 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 33.3±3.0 dyne/cm |
| Molar Volume: | 161.2±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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.23 (Adapted Stein & Brown method) Melting Pt (deg C): -72.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods) MP (exp database): 1.5 deg C BP (exp database): 214 deg C VP (exp database): 1.05E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 800.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.4e+004 mg/L (30 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15521 mg/L Wat Sol (Exper. database match) = 14000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-007 atm-m3/mole Group Method: 2.45E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.036E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -5.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0139 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0991 (weeks ) Biowin4 (Primary Survey Model) : 4.0572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9994 Biowin6 (MITI Non-Linear Model): 0.9678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9256 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): 14 Pa (0.105 mm Hg) Log Koa (Koawin est ): 7.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-007 Octanol/air (Koa) model: 3.9E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-006 Mackay model : 1.71E-005 Octanol/air (Koa) model: 0.000312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2324 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.1634 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.498 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.9 Log Koc: 1.038 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.742E-001 L/mol-sec Kb Half-Life at pH 8: 10.362 days Kb Half-Life at pH 7: 103.622 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.991 (BCF = 9.784) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.136E+004 hours (1307 days) Half-Life from Model Lake : 3.422E+005 hours (1.426E+004 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.365 23.2 1000 Water 22.4 360 1000 Soil 77.1 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 648 hr
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