3-Methylfentanyl C23H30N2O structure – Flashcards
Flashcard maker : Martha Hill
| Molecular Formula | C23H30N2O |
| Average mass | 350.497 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 472.8±38.0 °C at 760 mmHg |
| Flash Point | 184.5±19.1 °C |
| Molar Refractivity | 108.4±0.3 cm3 |
| Polarizability | 43.0±0.5 10-24cm3 |
| Surface Tension | 42.8±3.0 dyne/cm |
| Molar Volume | 329.4±3.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 472.8±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.6±3.0 kJ/mol |
| Flash Point: | 184.5±19.1 °C |
| Index of Refraction: | 1.572 |
| Molar Refractivity: | 108.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.38 |
| ACD/LogD (pH 5.5): | 1.32 |
| ACD/BCF (pH 5.5): | 1.24 |
| ACD/KOC (pH 5.5): | 6.44 |
| ACD/LogD (pH 7.4): | 2.88 |
| ACD/BCF (pH 7.4): | 45.40 |
| ACD/KOC (pH 7.4): | 235.06 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 43.0±0.5 10-24cm3 |
| Surface Tension: | 42.8±3.0 dyne/cm |
| Molar Volume: | 329.4±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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.38 (Adapted Stein & Brown method) Melting Pt (deg C): 191.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 1.295 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -9.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8964 Biowin2 (Non-Linear Model) : 0.9355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0848 (months ) Biowin4 (Primary Survey Model) : 3.2007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0786 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8347 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 13.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2424 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.922E+005 Log Koc: 5.284 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.615 (BCF = 412.1) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.985E+007 hours (3.744E+006 days) Half-Life from Model Lake : 9.802E+008 hours (4.084E+007 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.000439 1.91 1000 Water 8.08 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.11 1.3e+004 0 Persistence Time: 2.99e+003 hr
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