Try beta.chemspider
8-Allyl-2-oxo-N-(4-sulfamoylphenyl)-2H-chromene-3-carboxamide
C=CCc1cccc2c1oc(=O)c(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)N
InChI=1S/C19H16N2O5S/c1-2-4-12-5-3-6-13-11-16(19(23)26-17(12)13)18(22)21-14-7-9-15(10-8-14)27(20,24)25/h2-3,5-11H,1,4H2,(H,21,22)(H2,20,24,25)
GHVDJGMXHLKYHD-UHFFFAOYSA-N
CSID:877478, http://www.chemspider.com/Chemical-Structure.877478.html (accessed 06:39, Jul 6, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.04 (Adapted Stein & Brown method) Melting Pt (deg C): 276.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 8.36E-012 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): 40.97 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -14.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0035 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3608 (weeks-months) Biowin4 (Primary Survey Model) : 3.6590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0655 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6438 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): 1.11E-009 Pa (8.36E-012 mm Hg) Log Koa (Koawin est ): 17.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+003 Octanol/air (Koa) model: 2.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3452 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs 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 : 4241 Log Koc: 3.627 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 = 1.076 (BCF = 11.91) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 4.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.759E+013 hours (1.15E+012 days) Half-Life from Model Lake : 3.01E+014 hours (1.254E+013 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 7.51e-005 3.16 1000 Water 18.2 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight