dimethadione C5H7NO3 structure – Flashcards
Flashcard maker : Blake Terry
Contents
| Molecular Formula | C5H7NO3 |
| Average mass | 129.114 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 28.4±0.3 cm3 |
| Polarizability | 11.2±0.5 10-24cm3 |
| Surface Tension | 32.4±3.0 dyne/cm |
| Molar Volume | 107.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 28.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.15 |
| ACD/LogD (pH 5.5): | 0.04 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 22.55 |
| ACD/LogD (pH 7.4): | -1.12 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.57 |
| Polar Surface Area: | 55 Å2 |
| Polarizability: | 11.2±0.5 10-24cm3 |
| Surface Tension: | 32.4±3.0 dyne/cm |
| Molar Volume: | 107.2±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) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.82 (Adapted Stein & Brown method) Melting Pt (deg C): 137.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-005 (Modified Grain method) MP (exp database): 76.5 deg C Subcooled liquid VP: 6.54E-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): 6.494e+004 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.546E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -4.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5021 Biowin2 (Non-Linear Model) : 0.3663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7017 (weeks-months) Biowin4 (Primary Survey Model) : 3.5080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3965 Biowin6 (MITI Non-Linear Model): 0.3178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3427 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): 0.00872 Pa (6.54E-005 mm Hg) Log Koa (Koawin est ): 4.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000344 Octanol/air (Koa) model: 1.08E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 8.63E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7608 E-12 cm3/molecule-sec Half-Life = 2.844 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.43 Log Koc: 0.926 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: 0.18 (estimated) Volatilization from Water: Henry LC: 8.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 791.3 hours (32.97 days) Half-Life from Model Lake : 8728 hours (363.6 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.57 68.3 1000 Water 51.7 900 1000 Soil 45.7 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 622 hr
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