Trimebutine C22H29NO5 structure – Flashcards
Flashcard maker : Stephanie Landry
Contents
| Molecular Formula | C22H29NO5 |
| Average mass | 387.469 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 457.9±34.0 °C at 760 mmHg |
| Flash Point | 230.8±25.7 °C |
| Molar Refractivity | 109.0±0.3 cm3 |
| Polarizability | 43.2±0.5 10-24cm3 |
| Surface Tension | 38.0±3.0 dyne/cm |
| Molar Volume | 350.7±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: | 457.9±34.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.8±3.0 kJ/mol |
| Flash Point: | 230.8±25.7 °C |
| Index of Refraction: | 1.534 |
| Molar Refractivity: | 109.0±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.34 |
| ACD/LogD (pH 5.5): | 1.99 |
| ACD/BCF (pH 5.5): | 7.12 |
| ACD/KOC (pH 5.5): | 44.29 |
| ACD/LogD (pH 7.4): | 3.51 |
| ACD/BCF (pH 7.4): | 240.32 |
| ACD/KOC (pH 7.4): | 1494.89 |
| Polar Surface Area: | 57 Å2 |
| Polarizability: | 43.2±0.5 10-24cm3 |
| Surface Tension: | 38.0±3.0 dyne/cm |
| Molar Volume: | 350.7±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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.69 (Adapted Stein & Brown method) Melting Pt (deg C): 178.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-007 (Modified Grain method) MP (exp database): 79 deg C Subcooled liquid VP: 5.3E-007 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): 30.47 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.711E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -10.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8719 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8638 (months ) Biowin4 (Primary Survey Model) : 3.3125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6304 Biowin6 (MITI Non-Linear Model): 0.2952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7424 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): 7.07E-005 Pa (5.3E-007 mm Hg) Log Koa (Koawin est ): 14.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0425 Octanol/air (Koa) model: 37.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.605 Mackay model : 0.773 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.8323 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.241E+004 Log Koc: 4.795 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.183E-002 L/mol-sec Kb Half-Life at pH 8: 191.771 days Kb Half-Life at pH 7: 5.250 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.084 (BCF = 121.3) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 6.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.712E+009 hours (7.135E+007 days) Half-Life from Model Lake : 1.868E+010 hours (7.784E+008 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 3.76e-006 2.06 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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