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2-Methyl-1-(2-pyridinyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccccn4
InChI=1S/C17H12N2O3/c1-19-14(11-7-4-5-9-18-11)13-15(20)10-6-2-3-8-12(10)22-16(13)17(19)21/h2-9,14H,1H3
IQLKJCXKTKSHBC-UHFFFAOYSA-N
CSID:579070, http://www.chemspider.com/Chemical-Structure.579070.html (accessed 02:06, Apr 26, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.62 (Adapted Stein & Brown method) Melting Pt (deg C): 199.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 4.885e+004 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5899.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.512E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -14.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8027 Biowin2 (Non-Linear Model) : 0.8464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2043 (months ) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.1103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1145 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 15.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6039 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.351 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2252 Log Koc: 3.353 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: 0.87 (estimated) Volatilization from Water: Henry LC: 1.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.903E+012 hours (2.876E+011 days) Half-Life from Model Lake : 7.531E+013 hours (3.138E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.53e-008 2.38 1000 Water 44.7 1.44e+003 1000 Soil 55.2 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.26e+003 hr
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