meprobamate C9H18N2O4 structure – Flashcards
Flashcard maker : Chloe Barnes
Contents
| Molecular Formula | C9H18N2O4 |
| Average mass | 218.250 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 434.2±28.0 °C at 760 mmHg |
| Flash Point | 229.7±20.3 °C |
| Molar Refractivity | 54.3±0.3 cm3 |
| Polarizability | 21.5±0.5 10-24cm3 |
| Surface Tension | 43.9±3.0 dyne/cm |
| Molar Volume | 191.5±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: | 434.2±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.0±3.0 kJ/mol |
| Flash Point: | 229.7±20.3 °C |
| Index of Refraction: | 1.479 |
| Molar Refractivity: | 54.3±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.70 |
| ACD/LogD (pH 5.5): | 0.82 |
| ACD/BCF (pH 5.5): | 2.49 |
| ACD/KOC (pH 5.5): | 66.88 |
| ACD/LogD (pH 7.4): | 0.82 |
| ACD/BCF (pH 7.4): | 2.49 |
| ACD/KOC (pH 7.4): | 66.88 |
| Polar Surface Area: | 105 Å2 |
| Polarizability: | 21.5±0.5 10-24cm3 |
| Surface Tension: | 43.9±3.0 dyne/cm |
| Molar Volume: | 191.5±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) = 0.98 Log Kow (Exper. database match) = 0.70 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.95 (Adapted Stein & Brown method) Melting Pt (deg C): 46.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000792 (Modified Grain method) MP (exp database): 105 deg C Subcooled liquid VP: 0.0048 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): 8877 log Kow used: 0.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4700 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9764.7 mg/L Wat Sol (Exper. database match) = 4700.00 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 : 1.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (exp database) Log Kaw used: -8.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6188 Biowin2 (Non-Linear Model) : 0.5511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4113 (weeks-months) Biowin4 (Primary Survey Model) : 3.7667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2420 Biowin6 (MITI Non-Linear Model): 0.3140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4467 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.64 Pa (0.0048 mm Hg) Log Koa (Koawin est ): 8.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E-006 Octanol/air (Koa) model: 0.000163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000169 Mackay model : 0.000375 Octanol/air (Koa) model: 0.0128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3251 E-12 cm3/molecule-sec Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173.4 Log Koc: 2.239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.320E-004 L/mol-sec Kb Half-Life at pH 8: 166.327 years Kb Half-Life at pH 7: 1663.267 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (expkow database) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.675E+006 hours (1.948E+005 days) Half-Life from Model Lake : 5.1E+007 hours (2.125E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00248 13.3 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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