capsaicin C18H27NO3 structure – Flashcards
Flashcard maker : Ewan Tanner
Contents
| Molecular Formula | C18H27NO3 |
| Average mass | 305.412 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 511.5±50.0 °C at 760 mmHg |
| Flash Point | 263.1±30.1 °C |
| Molar Refractivity | 89.7±0.3 cm3 |
| Polarizability | 35.6±0.5 10-24cm3 |
| Surface Tension | 38.7±3.0 dyne/cm |
| Molar Volume | 293.2±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 511.5±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 81.2±3.0 kJ/mol |
| Flash Point: | 263.1±30.1 °C |
| Index of Refraction: | 1.524 |
| Molar Refractivity: | 89.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.33 |
| ACD/LogD (pH 5.5): | 3.24 |
| ACD/BCF (pH 5.5): | 170.09 |
| ACD/KOC (pH 5.5): | 1375.07 |
| ACD/LogD (pH 7.4): | 3.24 |
| ACD/BCF (pH 7.4): | 169.35 |
| ACD/KOC (pH 7.4): | 1369.07 |
| Polar Surface Area: | 59 Å2 |
| Polarizability: | 35.6±0.5 10-24cm3 |
| Surface Tension: | 38.7±3.0 dyne/cm |
| Molar Volume: | 293.2±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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.44 (Adapted Stein & Brown method) Melting Pt (deg C): 196.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) MP (exp database): 65 deg C Subcooled liquid VP: 3.12E-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): 4.409 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.203E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -11.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0600 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months) Biowin4 (Primary Survey Model) : 3.7293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3192 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2143 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): 4.16E-006 Pa (3.12E-008 mm Hg) Log Koa (Koawin est ): 15.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.721 Octanol/air (Koa) model: 577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.6632 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.2632 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.373E+004 Log Koc: 4.641 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 = 2.377 (BCF = 238.4) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.839E+009 hours (4.099E+008 days) Half-Life from Model Lake : 1.073E+011 hours (4.472E+009 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.78e-006 1.09 1000 Water 10.9 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.58 8.1e+003 0 Persistence Time: 1.89e+003 hr
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