Furagin C10H8N4O5 structure – Flashcards
Flashcard maker : Deloris Connelly
| Molecular Formula | C10H8N4O5 |
| Average mass | 264.194 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 62.3±0.5 cm3 |
| Polarizability | 24.7±0.5 10-24cm3 |
| Surface Tension | 75.0±7.0 dyne/cm |
| Molar Volume | 163.3±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.689 |
| Molar Refractivity: | 62.3±0.5 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.81 |
| ACD/LogD (pH 5.5): | 0.59 |
| ACD/BCF (pH 5.5): | 1.65 |
| ACD/KOC (pH 5.5): | 49.65 |
| ACD/LogD (pH 7.4): | 0.44 |
| ACD/BCF (pH 7.4): | 1.17 |
| ACD/KOC (pH 7.4): | 35.32 |
| Polar Surface Area: | 121 Å2 |
| Polarizability: | 24.7±0.5 10-24cm3 |
| Surface Tension: | 75.0±7.0 dyne/cm |
| Molar Volume: | 163.3±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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.79 (Adapted Stein & Brown method) Melting Pt (deg C): 225.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-011 (Modified Grain method) Subcooled liquid VP: 5.73E-009 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): 2468 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.789E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -10.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3167 Biowin2 (Non-Linear Model) : 0.0373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4457 (weeks-months) Biowin4 (Primary Survey Model) : 3.3582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2636 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0018 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): 7.64E-007 Pa (5.73E-009 mm Hg) Log Koa (Koawin est ): 11.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93 Octanol/air (Koa) model: 0.0246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.9369 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.5369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 892.8 Log Koc: 2.951 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: 0.60 (estimated) Volatilization from Water: Henry LC: 9.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.791E+008 hours (4.079E+007 days) Half-Life from Model Lake : 1.068E+010 hours (4.45E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00297 1.96 1000 Water 44 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 995 hr
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