cinnarizine C26H28N2 structure – Flashcards
Flashcard maker : Patrick Marsh
Contents
| Molecular Formula | C26H28N2 |
| Average mass | 368.514 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 509.2±38.0 °C at 760 mmHg |
| Flash Point | 229.8±14.6 °C |
| Molar Refractivity | 119.3±0.3 cm3 |
| Polarizability | 47.3±0.5 10-24cm3 |
| Surface Tension | 46.5±3.0 dyne/cm |
| Molar Volume | 337.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 509.2±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.0±3.0 kJ/mol |
| Flash Point: | 229.8±14.6 °C |
| Index of Refraction: | 1.626 |
| Molar Refractivity: | 119.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.63 |
| ACD/LogD (pH 5.5): | 3.59 |
| ACD/BCF (pH 5.5): | 132.05 |
| ACD/KOC (pH 5.5): | 411.80 |
| ACD/LogD (pH 7.4): | 4.99 |
| ACD/BCF (pH 7.4): | 3319.34 |
| ACD/KOC (pH 7.4): | 10351.28 |
| Polar Surface Area: | 6 Å2 |
| Polarizability: | 47.3±0.5 10-24cm3 |
| Surface Tension: | 46.5±3.0 dyne/cm |
| Molar Volume: | 337.2±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) = 5.44 Log Kow (Exper. database match) = 5.77 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.87 (Adapted Stein & Brown method) Melting Pt (deg C): 198.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-009 (Modified Grain method) Subcooled liquid VP: 8.83E-008 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): 0.5755 log Kow used: 5.77 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 750 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92987 mg/L Wat Sol (Exper. database match) = 750.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.112E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (exp database) Log Kaw used: -9.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5459 Biowin2 (Non-Linear Model) : 0.2188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9412 (months ) Biowin4 (Primary Survey Model) : 2.7547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2997 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6586 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): 1.18E-005 Pa (8.83E-008 mm Hg) Log Koa (Koawin est ): 15.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.255 Octanol/air (Koa) model: 871 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9493 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 276.5493 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.634 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.847 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.856E+007 Log Koc: 7.268 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 = 3.743 (BCF = 5532) log Kow used: 5.77 (expkow database) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.768E+008 hours (1.153E+007 days) Half-Life from Model Lake : 3.02E+009 hours (1.258E+008 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.000161 0.772 1000 Water 3.06 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 42.5 1.3e+004 0 Persistence Time: 4.79e+003 hr
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