Methadone C21H27NO structure – Flashcards
Flashcard maker : Chloe Barnes
Molecular Formula | C21H27NO |
Average mass | 309.445 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 423.7±45.0 °C at 760 mmHg |
Flash Point | 126.5±19.8 °C |
Molar Refractivity | 95.9±0.3 cm3 |
Polarizability | 38.0±0.5 10-24cm3 |
Surface Tension | 37.1±3.0 dyne/cm |
Molar Volume | 306.5±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: | 1.0±0.1 g/cm3 |
Boiling Point: | 423.7±45.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
Enthalpy of Vaporization: | 67.8±3.0 kJ/mol |
Flash Point: | 126.5±19.8 °C |
Index of Refraction: | 1.538 |
Molar Refractivity: | 95.9±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 7 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.20 |
ACD/LogD (pH 5.5): | 1.48 |
ACD/BCF (pH 5.5): | 1.51 |
ACD/KOC (pH 5.5): | 6.72 |
ACD/LogD (pH 7.4): | 2.80 |
ACD/BCF (pH 7.4): | 32.02 |
ACD/KOC (pH 7.4): | 142.04 |
Polar Surface Area: | 20 Å2 |
Polarizability: | 38.0±0.5 10-24cm3 |
Surface Tension: | 37.1±3.0 dyne/cm |
Molar Volume: | 306.5±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) = 4.17 Log Kow (Exper. database match) = 3.93 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.44 (Adapted Stein & Brown method) Melting Pt (deg C): 134.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 1.42E-005 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): 48.48 log Kow used: 3.93 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.407E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (exp database) Log Kaw used: -7.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4740 Biowin2 (Non-Linear Model) : 0.1010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0699 (months ) Biowin4 (Primary Survey Model) : 2.9474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0240 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9150 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): 0.00189 Pa (1.42E-005 mm Hg) Log Koa (Koawin est ): 11.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00158 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0541 Mackay model : 0.113 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1914 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.279E+004 Log Koc: 4.862 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 = 2.326 (BCF = 211.9) log Kow used: 3.93 (expkow database) Volatilization from Water: Henry LC: 4.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+006 hours (8.635E+004 days) Half-Life from Model Lake : 2.261E+007 hours (9.42E+005 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00239 2.44 1000 Water 8.76 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.21 1.3e+004 0 Persistence Time: 2.84e+003 hr
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