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1-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pyridinium
c1cc[n+](cc1)N2C(=O)C3CC=CCC3C2=O
InChI=1S/C13H13N2O2/c16-12-10-6-2-3-7-11(10)13(17)15(12)14-8-4-1-5-9-14/h1-5,8-11H,6-7H2/q+1
OMEYTBJVVASFJM-UHFFFAOYSA-N
CSID:4357639, http://www.chemspider.com/Chemical-Structure.4357639.html (accessed 18:20, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.57 (Adapted Stein & Brown method) Melting Pt (deg C): 183.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-008 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 1193 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.613E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -8.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6384 Biowin2 (Non-Linear Model) : 0.4386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6925 (weeks-months) Biowin4 (Primary Survey Model) : 3.5170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1479 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0508 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): 0.000133 Pa (9.98E-007 mm Hg) Log Koa (Koawin est ): 8.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 9.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 0.00743 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.9891 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.759 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2557 Log Koc: 3.408 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: 0.12 (estimated) Volatilization from Water: Henry LC: 8.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.047E+007 hours (4.361E+005 days) Half-Life from Model Lake : 1.142E+008 hours (4.757E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00239 0.989 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 965 hr
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