Trimeperidine C17H25NO2 structure – Flashcards
Flashcard maker : Ann Ricker
| Molecular Formula | C17H25NO2 |
| Average mass | 275.386 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 348.2±42.0 °C at 760 mmHg |
| Flash Point | 109.0±18.8 °C |
| Molar Refractivity | 81.3±0.4 cm3 |
| Polarizability | 32.2±0.5 10-24cm3 |
| Surface Tension | 39.4±5.0 dyne/cm |
| Molar Volume | 263.0±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 348.2±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.3±3.0 kJ/mol |
| Flash Point: | 109.0±18.8 °C |
| Index of Refraction: | 1.531 |
| Molar Refractivity: | 81.3±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.17 |
| ACD/LogD (pH 5.5): | 0.73 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 5.52 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 30.14 |
| ACD/KOC (pH 7.4): | 275.20 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 32.2±0.5 10-24cm3 |
| Surface Tension: | 39.4±5.0 dyne/cm |
| Molar Volume: | 263.0±5.0 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) = 3.86 Log Kow (Exper. database match) = 3.13 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.19 (Adapted Stein & Brown method) Melting Pt (deg C): 109.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000163 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): 368.2 log Kow used: 3.13 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.947 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 : 1.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (exp database) Log Kaw used: -6.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5295 Biowin2 (Non-Linear Model) : 0.7370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2859 (weeks-months) Biowin4 (Primary Survey Model) : 3.2428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3759 Biowin6 (MITI Non-Linear Model): 0.1094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1135 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): 0.0217 Pa (0.000163 mm Hg) Log Koa (Koawin est ): 9.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000138 Octanol/air (Koa) model: 0.00048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00496 Mackay model : 0.0109 Octanol/air (Koa) model: 0.037 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5757 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9750 Log Koc: 3.989 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.071E-002 L/mol-sec Kb Half-Life at pH 8: 158.191 days Kb Half-Life at pH 7: 4.331 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.710 (BCF = 51.3) log Kow used: 3.13 (expkow database) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.749E+004 hours (2396 days) Half-Life from Model Lake : 6.273E+005 hours (2.614E+004 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0577 2.34 1000 Water 16.1 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.49 8.1e+003 0 Persistence Time: 1.28e+003 hr
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