Diethyl 1,1-cyclobutanedicarboxylate C10H16O4 structure – Flashcards
Flashcard maker : Cindy Krause
Contents
| Molecular Formula | C10H16O4 |
| Average mass | 200.232 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 224.5±13.0 °C at 760 mmHg |
| Flash Point | 99.8±18.2 °C |
| Molar Refractivity | 49.5±0.3 cm3 |
| Polarizability | 19.6±0.5 10-24cm3 |
| Surface Tension | 40.5±3.0 dyne/cm |
| Molar Volume | 177.6±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: | 224.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.1±3.0 kJ/mol |
| Flash Point: | 99.8±18.2 °C |
| Index of Refraction: | 1.470 |
| Molar Refractivity: | 49.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.75 |
| ACD/LogD (pH 5.5): | 1.82 |
| ACD/BCF (pH 5.5): | 14.30 |
| ACD/KOC (pH 5.5): | 233.62 |
| ACD/LogD (pH 7.4): | 1.82 |
| ACD/BCF (pH 7.4): | 14.30 |
| ACD/KOC (pH 7.4): | 233.62 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 19.6±0.5 10-24cm3 |
| Surface Tension: | 40.5±3.0 dyne/cm |
| Molar Volume: | 177.6±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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.14 (Adapted Stein & Brown method) Melting Pt (deg C): -31.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods) BP (exp database): 224 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 641.8 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2605.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.393E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -4.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8166 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8250 (weeks ) Biowin4 (Primary Survey Model) : 3.8633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0304 Biowin6 (MITI Non-Linear Model): 0.9745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3784 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): 13.3 Pa (0.0998 mm Hg) Log Koa (Koawin est ): 6.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 1.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.14E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 8.93E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5103 E-12 cm3/molecule-sec Half-Life = 2.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.66 Log Koc: 1.552 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.268E-001 L/mol-sec Kb Half-Life at pH 8: 35.371 days Kb Half-Life at pH 7: 353.714 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.952 (BCF = 8.958) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 7.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1093 hours (45.54 days) Half-Life from Model Lake : 1.204E+004 hours (501.8 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.76 56.9 1000 Water 28.1 360 1000 Soil 69 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 477 hr
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