2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
Cc1cc(=O)oc2c1ccc(c2)OCC(=O)Nc3nnc(s3)C
InChI=1S/C15H13N3O4S/c1-8-5-14(20)22-12-6-10(3-4-11(8)12)21-7-13(19)16-15-18-17-9(2)23-15/h3-6H,7H2,1-2H3,(H,16,18,19)
YKZWIEYSZCRRJU-UHFFFAOYSA-N
CSID:588013, http://www.chemspider.com/Chemical-Structure.588013.html (accessed 13:25, Mar 29, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.52 (Adapted Stein & Brown method) Melting Pt (deg C): 247.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.39E-010 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): 246.3 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.301E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -12.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6814 Biowin2 (Non-Linear Model) : 0.9022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months) Biowin4 (Primary Survey Model) : 3.7258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5366 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): 4.52E-008 Pa (3.39E-010 mm Hg) Log Koa (Koawin est ): 12.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.4 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.9615 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 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 : 13.59 Log Koc: 1.133 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: 0.24 (estimated) Volatilization from Water: Henry LC: 6.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+011 hours (6.559E+009 days) Half-Life from Model Lake : 1.717E+012 hours (7.156E+010 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 0.000406 0.773 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 984 hr
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