(E)-Diisopropyl azodicarboxylate C8H14N2O4 structure – Flashcards
Flashcard maker : Evie Nicholson
Contents
| Molecular Formula | C8H14N2O4 |
| Average mass | 202.208 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 277.0±0.0 °C at 760 mmHg |
| Flash Point | 106.1±0.0 °C |
| Molar Refractivity | 49.3±0.5 cm3 |
| Polarizability | 19.5±0.5 10-24cm3 |
| Surface Tension | 34.0±7.0 dyne/cm |
| Molar Volume | 174.9±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 277.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.6±3.0 kJ/mol |
| Flash Point: | 106.1±0.0 °C |
| Index of Refraction: | 1.475 |
| Molar Refractivity: | 49.3±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.54 |
| ACD/LogD (pH 5.5): | 2.27 |
| ACD/BCF (pH 5.5): | 31.15 |
| ACD/KOC (pH 5.5): | 407.93 |
| ACD/LogD (pH 7.4): | 2.27 |
| ACD/BCF (pH 7.4): | 31.15 |
| ACD/KOC (pH 7.4): | 407.93 |
| Polar Surface Area: | 77 Å2 |
| Polarizability: | 19.5±0.5 10-24cm3 |
| Surface Tension: | 34.0±7.0 dyne/cm |
| Molar Volume: | 174.9±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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.20 (Adapted Stein & Brown method) Melting Pt (deg C): -83.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.395 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6036 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.741E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -2.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6513 Biowin2 (Non-Linear Model) : 0.5343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7523 (weeks ) Biowin4 (Primary Survey Model) : 3.5560 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0109 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1861 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): 48.1 Pa (0.361 mm Hg) Log Koa (Koawin est ): 3.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E-008 Octanol/air (Koa) model: 1.87E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.25E-006 Mackay model : 4.99E-006 Octanol/air (Koa) model: 1.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2931 E-12 cm3/molecule-sec Half-Life = 0.554 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.653 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.62E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1014 Log Koc: 3.006 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: 0.99 (estimated) Volatilization from Water: Henry LC: 3.13E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.05 hours (1.169 days) Half-Life from Model Lake : 425.2 hours (17.72 days) Removal In Wastewater Treatment: Total removal: 3.54 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 1.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.31 13.3 1000 Water 44.5 360 1000 Soil 53.1 720 1000 Sediment 0.0889 3.24e+003 0 Persistence Time: 308 hr
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