trimetozine C14H19NO5 structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
| Molecular Formula | C14H19NO5 |
| Average mass | 281.304 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 461.5±45.0 °C at 760 mmHg |
| Flash Point | 232.9±28.7 °C |
| Molar Refractivity | 73.3±0.3 cm3 |
| Polarizability | 29.1±0.5 10-24cm3 |
| Surface Tension | 41.3±3.0 dyne/cm |
| Molar Volume | 237.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 461.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.2±3.0 kJ/mol |
| Flash Point: | 232.9±28.7 °C |
| Index of Refraction: | 1.529 |
| Molar Refractivity: | 73.3±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.24 |
| ACD/LogD (pH 5.5): | 1.19 |
| ACD/BCF (pH 5.5): | 4.72 |
| ACD/KOC (pH 5.5): | 105.62 |
| ACD/LogD (pH 7.4): | 1.19 |
| ACD/BCF (pH 7.4): | 4.72 |
| ACD/KOC (pH 7.4): | 105.62 |
| Polar Surface Area: | 57 Å2 |
| Polarizability: | 29.1±0.5 10-24cm3 |
| Surface Tension: | 41.3±3.0 dyne/cm |
| Molar Volume: | 237.6±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) = -0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.40 (Adapted Stein & Brown method) Melting Pt (deg C): 145.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) MP (exp database): 121 deg C Subcooled liquid VP: 1.2E-005 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): 2.104e+004 log Kow used: -0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4148.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.357E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.15 (KowWin est) Log Kaw used: -12.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8721 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3403 (weeks-months) Biowin4 (Primary Survey Model) : 3.8689 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6856 Biowin6 (MITI Non-Linear Model): 0.5977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3646 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): 0.0016 Pa (1.2E-005 mm Hg) Log Koa (Koawin est ): 12.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00187 Octanol/air (Koa) model: 0.281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0634 Mackay model : 0.13 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.7791 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.02 Log Koc: 1.786 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: -0.15 (estimated) Volatilization from Water: Henry LC: 1.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.503E+010 hours (2.71E+009 days) Half-Life from Model Lake : 7.094E+011 hours (2.956E+010 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 2.2e-007 1.77 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
