Dimethyl carbate C11H14O4 structure – Flashcards
Flashcard maker : Jacob Herring
| Molecular Formula | C11H14O4 |
| Average mass | 210.227 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 284.6±40.0 °C at 760 mmHg |
| Flash Point | 137.5±25.7 °C |
| Molar Refractivity | 51.8±0.3 cm3 |
| Polarizability | 20.6±0.5 10-24cm3 |
| Surface Tension | 41.9±3.0 dyne/cm |
| Molar Volume | 173.7±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 284.6±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 137.5±25.7 °C |
| Index of Refraction: | 1.509 |
| Molar Refractivity: | 51.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.20 |
| ACD/LogD (pH 5.5): | 1.90 |
| ACD/BCF (pH 5.5): | 16.45 |
| ACD/KOC (pH 5.5): | 258.36 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.45 |
| ACD/KOC (pH 7.4): | 258.36 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 20.6±0.5 10-24cm3 |
| Surface Tension: | 41.9±3.0 dyne/cm |
| Molar Volume: | 173.7±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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.08 (Adapted Stein & Brown method) Melting Pt (deg C): -25.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0275 (Modified Grain method) MP (exp database): 38 deg C BP (exp database): 137 @ 12.5 mm Hg deg C Subcooled liquid VP: 0.036 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1160 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.32e+004 mg/L (35 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 806.76 mg/L Wat Sol (Exper. database match) = 13200.00 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 : 3.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.558E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -4.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9958 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0150 (weeks ) Biowin4 (Primary Survey Model) : 4.0023 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8569 Biowin6 (MITI Non-Linear Model): 0.7620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9114 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): 4.8 Pa (0.036 mm Hg) Log Koa (Koawin est ): 6.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E-007 Octanol/air (Koa) model: 9.25E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-005 Mackay model : 5E-005 Octanol/air (Koa) model: 7.4E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.9830 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.105 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 3.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67 Log Koc: 1.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.723 days Kb Half-Life at pH 7: 2.046 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.674 (BCF = 4.72) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 3.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2173 hours (90.53 days) Half-Life from Model Lake : 2.382E+004 hours (992.6 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.127 1.04 1000 Water 34.7 360 1000 Soil 65 720 1000 Sediment 0.0994 3.24e+003 0 Persistence Time: 400 hr
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