Tinuvin 328 C22H29N3O structure – Flashcards
Flashcard maker : Maddison Bailey
| Molecular Formula | C22H29N3O |
| Average mass | 351.485 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 469.1±55.0 °C at 760 mmHg |
| Flash Point | 237.5±31.5 °C |
| Molar Refractivity | 107.2±0.5 cm3 |
| Polarizability | 42.5±0.5 10-24cm3 |
| Surface Tension | 37.7±7.0 dyne/cm |
| Molar Volume | 324.1±7.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 469.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.9±3.0 kJ/mol |
| Flash Point: | 237.5±31.5 °C |
| Index of Refraction: | 1.575 |
| Molar Refractivity: | 107.2±0.5 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.28 |
| ACD/LogD (pH 5.5): | 6.73 |
| ACD/BCF (pH 5.5): | 76706.88 |
| ACD/KOC (pH 5.5): | 109155.09 |
| ACD/LogD (pH 7.4): | 6.70 |
| ACD/BCF (pH 7.4): | 72165.60 |
| ACD/KOC (pH 7.4): | 102692.79 |
| Polar Surface Area: | 51 Å2 |
| Polarizability: | 42.5±0.5 10-24cm3 |
| Surface Tension: | 37.7±7.0 dyne/cm |
| Molar Volume: | 324.1±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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.84 (Adapted Stein & Brown method) Melting Pt (deg C): 202.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 0.01479 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.035E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -10.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3282 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0546 (months ) Biowin4 (Primary Survey Model) : 3.0734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0165 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7497 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 17.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 1.64E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7601 E-12 cm3/molecule-sec Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.276E+007 Log Koc: 7.106 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 = 4.015 (BCF = 1.035e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 6.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.684E+009 hours (7.015E+007 days) Half-Life from Model Lake : 1.837E+010 hours (7.653E+008 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.00012 16.3 1000 Water 1.23 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.17e+003 hr
