canthin-6-one N-oxide C_{14}H_{8}N_{2}O_{2} structure
Molecular Formula | C_{14}H_{8}N_{2}O_{2} |
Average mass | 236.225 Da |
Density | 1.5±0.1 g/cm^{3} |
Boiling Point | 452.2±37.0 °C at 760 mmHg |
Flash Point | 227.3±26.5 °C |
Molar Refractivity | 66.5±0.5 cm^{3} |
Polarizability | 26.4±0.5 10^{-24}cm^{3} |
Surface Tension | 65.4±7.0 dyne/cm |
Molar Volume | 160.1±7.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm^{3} |
Boiling Point: | 452.2±37.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 71.1±3.0 kJ/mol |
Flash Point: | 227.3±26.5 °C |
Index of Refraction: | 1.769 |
Molar Refractivity: | 66.5±0.5 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
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): 440.35 (Adapted Stein & Brown method) Melting Pt (deg C): 184.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-009 (Modified Grain method) Subcooled liquid VP: 1.48E-007 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): 308.5 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1161.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.218E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8448 Biowin2 (Non-Linear Model) : 0.9114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6207 (weeks-months) Biowin4 (Primary Survey Model) : 3.7109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1947 Biowin6 (MITI Non-Linear Model): 0.0654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4514 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): 1.97E-005 Pa (1.48E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.152 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.846 Mackay model : 0.924 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8728 E-12 cm3/molecule-sec Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.868 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4999 Log Koc: 3.699 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: 3.22E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.803E+008 hours (1.168E+007 days) Half-Life from Model Lake : 3.057E+009 hours (1.274E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000352 6.19 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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