Tetraxetan C16H28N4O8 structure – Flashcards
Flashcard maker : Thomas Owen
Contents
| Molecular Formula | C16H28N4O8 |
| Average mass | 404.415 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 701.6±60.0 °C at 760 mmHg |
| Flash Point | 378.1±32.9 °C |
| Molar Refractivity | 94.7±0.3 cm3 |
| Polarizability | 37.6±0.5 10-24cm3 |
| Surface Tension | 55.6±3.0 dyne/cm |
| Molar Volume | 305.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 701.6±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±4.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 111.9±6.0 kJ/mol |
| Flash Point: | 378.1±32.9 °C |
| Index of Refraction: | 1.532 |
| Molar Refractivity: | 94.7±0.3 cm3 |
| #H bond acceptors: | 12 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -1.31 |
| ACD/LogD (pH 5.5): | -5.64 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -6.47 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 162 Å2 |
| Polarizability: | 37.6±0.5 10-24cm3 |
| Surface Tension: | 55.6±3.0 dyne/cm |
| Molar Volume: | 305.9±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) = -6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.04 (Adapted Stein & Brown method) Melting Pt (deg C): 332.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-016 (Modified Grain method) Subcooled liquid VP: 8.24E-013 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): 1e+006 log Kow used: -6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.58 (KowWin est) Log Kaw used: -28.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0247 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7447 (weeks-months) Biowin4 (Primary Survey Model) : 3.6545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2498 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5724 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): 1.1E-010 Pa (8.24E-013 mm Hg) Log Koa (Koawin est ): 21.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E+004 Octanol/air (Koa) model: 7.08E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 377.6108 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.394 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.367E+004 Log Koc: 4.374 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: -6.58 (estimated) Volatilization from Water: Henry LC: 2.23E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.28E+026 hours (2.2E+025 days) Half-Life from Model Lake : 5.76E+027 hours (2.4E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.48e-017 0.68 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
