Famotidine C8H15N7O2S3 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
| Molecular Formula | C8H15N7O2S3 |
| Average mass | 337.445 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 662.4±65.0 °C at 760 mmHg |
| Flash Point | 354.4±34.3 °C |
| Molar Refractivity | 79.1±0.5 cm3 |
| Polarizability | 31.3±0.5 10-24cm3 |
| Surface Tension | 97.3±7.0 dyne/cm |
| Molar Volume | 183.6±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.8±0.1 g/cm3 |
| Boiling Point: | 662.4±65.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 97.4±3.0 kJ/mol |
| Flash Point: | 354.4±34.3 °C |
| Index of Refraction: | 1.808 |
| Molar Refractivity: | 79.1±0.5 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 8 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -0.40 |
| ACD/LogD (pH 5.5): | -2.67 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.44 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.02 |
| Polar Surface Area: | 238 Å2 |
| Polarizability: | 31.3±0.5 10-24cm3 |
| Surface Tension: | 97.3±7.0 dyne/cm |
| Molar Volume: | 183.6±7.0 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) = -0.65 Log Kow (Exper. database match) = -0.64 Exper. Ref: Islam,MS & Narurkar.MM (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.45 (Adapted Stein & Brown method) Melting Pt (deg C): 222.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-010 (Modified Grain method) MP (exp database): 163.5 deg C Subcooled liquid VP: 7.83E-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): 1271 log Kow used: -0.64 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (20 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (exp database) Log Kaw used: -21.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5869 Biowin2 (Non-Linear Model) : 0.1439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4535 (weeks-months) Biowin4 (Primary Survey Model) : 3.3609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2404 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7853 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): 1.04E-006 Pa (7.83E-009 mm Hg) Log Koa (Koawin est ): 21.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87 Octanol/air (Koa) model: 2.53E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.1752 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.489 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.881E+004 Log Koc: 4.274 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 = 0.500 (BCF = 3.162) log Kow used: -0.64 (expkow database) Volatilization from Water: Henry LC: 5.44E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.977E+020 hours (8.238E+018 days) Half-Life from Model Lake : 2.157E+021 hours (8.986E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.66e-015 2.98 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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