haloperidol C21H23ClFNO2 structure – Flashcards
Flashcard maker : Matilda Campbell
Contents
| Molecular Formula | C21H23ClFNO2 |
| Average mass | 375.864 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 529.0±50.0 °C at 760 mmHg |
| Flash Point | 273.8±30.1 °C |
| Molar Refractivity | 101.0±0.3 cm3 |
| Polarizability | 40.0±0.5 10-24cm3 |
| Surface Tension | 47.9±3.0 dyne/cm |
| Molar Volume | 303.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 529.0±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 84.6±3.0 kJ/mol |
| Flash Point: | 273.8±30.1 °C |
| Index of Refraction: | 1.581 |
| Molar Refractivity: | 101.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.01 |
| ACD/LogD (pH 5.5): | 0.95 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 5.56 |
| ACD/LogD (pH 7.4): | 2.65 |
| ACD/BCF (pH 7.4): | 38.78 |
| ACD/KOC (pH 7.4): | 277.99 |
| Polar Surface Area: | 41 Å2 |
| Polarizability: | 40.0±0.5 10-24cm3 |
| Surface Tension: | 47.9±3.0 dyne/cm |
| Molar Volume: | 303.3±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) = 4.20 Log Kow (Exper. database match) = 4.30 Exper. Ref: El Tayar,N et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.66 (Adapted Stein & Brown method) Melting Pt (deg C): 194.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) MP (exp database): 151.5 deg C Subcooled liquid VP: 2.91E-009 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): 9.343 log Kow used: 4.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 14 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.98 mg/L Wat Sol (Exper. database match) = 14.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.940E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (exp database) Log Kaw used: -12.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8062 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2656 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6899 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0109 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5327 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): 3.88E-007 Pa (2.91E-009 mm Hg) Log Koa (Koawin est ): 16.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73 Octanol/air (Koa) model: 5.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.1371 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.285E+004 Log Koc: 4.109 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 = 1.771 (BCF = 59.02) log Kow used: 4.30 (expkow database) Volatilization from Water: Henry LC: 2.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.023E+010 hours (2.093E+009 days) Half-Life from Model Lake : 5.479E+011 hours (2.283E+010 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 4.72e-006 2.21 1000 Water 3.77 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.51 3.89e+004 0 Persistence Time: 8.37e+003 hr
