prochlorperazine C20H24ClN3S structure – Flashcards
Flashcard maker : Patrick Marsh
Contents
| Molecular Formula | C20H24ClN3S |
| Average mass | 373.943 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 524.8±50.0 °C at 760 mmHg |
| Flash Point | 271.2±30.1 °C |
| Molar Refractivity | 108.1±0.3 cm3 |
| Polarizability | 42.8±0.5 10-24cm3 |
| Surface Tension | 46.9±3.0 dyne/cm |
| Molar Volume | 307.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 524.8±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 79.9±3.0 kJ/mol |
| Flash Point: | 271.2±30.1 °C |
| Index of Refraction: | 1.621 |
| Molar Refractivity: | 108.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.61 |
| ACD/LogD (pH 5.5): | 2.51 |
| ACD/BCF (pH 5.5): | 13.28 |
| ACD/KOC (pH 5.5): | 48.67 |
| ACD/LogD (pH 7.4): | 4.22 |
| ACD/BCF (pH 7.4): | 684.82 |
| ACD/KOC (pH 7.4): | 2509.58 |
| Polar Surface Area: | 35 Å2 |
| Polarizability: | 42.8±0.5 10-24cm3 |
| Surface Tension: | 46.9±3.0 dyne/cm |
| Molar Volume: | 307.2±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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.94 (Adapted Stein & Brown method) Melting Pt (deg C): 194.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-009 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 21.01 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.532E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -10.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1577 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4352 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3436 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3748 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4871 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 14.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 67.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.9205 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.220 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.332E+005 Log Koc: 5.125 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 = 2.304 (BCF = 201.5) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 7.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.599E+009 hours (6.663E+007 days) Half-Life from Model Lake : 1.745E+010 hours (7.269E+008 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 6.76e-006 0.899 1000 Water 4.16 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.37 3.89e+004 0 Persistence Time: 8.02e+003 hr
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