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2-(5-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-methyl-2-propanyl)acetamide
CC(C)(C)NC(=O)Cn1c2cc(ccc2oc1=O)Cl
InChI=1S/C13H15ClN2O3/c1-13(2,3)15-11(17)7-16-9-6-8(14)4-5-10(9)19-12(16)18/h4-6H,7H2,1-3H3,(H,15,17)
MAGFJKGMWYWEMQ-UHFFFAOYSA-N
CSID:825557, http://www.chemspider.com/Chemical-Structure.825557.html (accessed 18:25, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.15 (Adapted Stein & Brown method) Melting Pt (deg C): 190.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-009 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 724.9 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4213.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.859E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6073 Biowin2 (Non-Linear Model) : 0.2929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0882 (months ) Biowin4 (Primary Survey Model) : 3.5848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0921 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5140 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): 5.47E-005 Pa (4.1E-007 mm Hg) Log Koa (Koawin est ): 7.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0549 Octanol/air (Koa) model: 1.75E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.814 Octanol/air (Koa) model: 0.00139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4683 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 716.9 Log Koc: 2.855 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 = 0.498 (BCF = 3.149) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.876E+004 hours (3282 days) Half-Life from Model Lake : 8.593E+005 hours (3.581E+004 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0992 2.75 1000 Water 38.2 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 1.03e+003 hr
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