Try beta.chemspider
1-Oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isochromene-3-carboxamide
c1ccc2c(c1)CC(OC2=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N
InChI=1S/C16H14N2O5S/c17-24(21,22)12-7-5-11(6-8-12)18-15(19)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,18,19)(H2,17,21,22)
BEODLPKIKCSUJF-UHFFFAOYSA-N
CSID:4154491, http://www.chemspider.com/Chemical-Structure.4154491.html (accessed 03:31, Aug 9, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.21 (Adapted Stein & Brown method) Melting Pt (deg C): 258.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-013 (Modified Grain method) Subcooled liquid VP: 8.21E-011 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): 2554 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 380.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.122E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -13.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0217 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4449 (weeks-months) Biowin4 (Primary Survey Model) : 3.7139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1746 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4057 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): 1.09E-008 Pa (8.21E-011 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5774 E-12 cm3/molecule-sec Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 719.8 Log Koc: 2.857 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: 0.48 (estimated) Volatilization from Water: Henry LC: 7.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.388E+012 hours (5.784E+010 days) Half-Life from Model Lake : 1.514E+013 hours (6.309E+011 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 0.000205 18.9 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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