methopromazine C18H22N2OS structure – Flashcards
Flashcard maker : Sean Hill
| Molecular Formula | C18H22N2OS |
| Average mass | 314.445 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 461.8±45.0 °C at 760 mmHg |
| Flash Point | 233.1±28.7 °C |
| Molar Refractivity | 94.5±0.3 cm3 |
| Polarizability | 37.5±0.5 10-24cm3 |
| Surface Tension | 44.1±3.0 dyne/cm |
| Molar Volume | 275.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 461.8±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.3±3.0 kJ/mol |
| Flash Point: | 233.1±28.7 °C |
| Index of Refraction: | 1.604 |
| Molar Refractivity: | 94.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.59 |
| ACD/LogD (pH 5.5): | 1.61 |
| ACD/BCF (pH 5.5): | 1.85 |
| ACD/KOC (pH 5.5): | 7.43 |
| ACD/LogD (pH 7.4): | 2.69 |
| ACD/BCF (pH 7.4): | 22.25 |
| ACD/KOC (pH 7.4): | 89.32 |
| Polar Surface Area: | 41 Å2 |
| Polarizability: | 37.5±0.5 10-24cm3 |
| Surface Tension: | 44.1±3.0 dyne/cm |
| Molar Volume: | 275.0±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) = 4.64 Log Kow (Exper. database match) = 4.90 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.42 (Adapted Stein & Brown method) Melting Pt (deg C): 170.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-006 (Modified Grain method) MP (exp database): 44-48 deg C Subcooled liquid VP: 3.91E-006 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): 0.5221 log Kow used: 4.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.084E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (exp database) Log Kaw used: -8.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3192 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9366 (months ) Biowin4 (Primary Survey Model) : 2.8952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0092 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9644 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): 0.000521 Pa (3.91E-006 mm Hg) Log Koa (Koawin est ): 13.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00575 Octanol/air (Koa) model: 16.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.1403 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.361 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.446E+004 Log Koc: 4.388 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 = 3.073 (BCF = 1183) log Kow used: 4.90 (expkow database) Volatilization from Water: Henry LC: 2.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.531E+007 hours (1.471E+006 days) Half-Life from Model Lake : 3.852E+008 hours (1.605E+007 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000119 0.879 1000 Water 6.55 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.38e+003 hr
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