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{[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl](3,5-dimethylphenyl)amino}acetate
Cc1cc(cc(c1)N(CC(=O)[O-])S(=O)(=O)c2c(noc2C)C)C
InChI=1S/C15H18N2O5S/c1-9-5-10(2)7-13(6-9)17(8-14(18)19)23(20,21)15-11(3)16-22-12(15)4/h5-7H,8H2,1-4H3,(H,18,19)/p-1
ACQGFTFZUQXGKC-UHFFFAOYSA-M
CSID:3324295, http://www.chemspider.com/Chemical-Structure.3324295.html (accessed 10:19, Aug 1, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.86 (Adapted Stein & Brown method) Melting Pt (deg C): 207.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-010 (Modified Grain method) Subcooled liquid VP: 4.95E-008 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): 67.27 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.773E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -9.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8778 Biowin2 (Non-Linear Model) : 0.7605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5166 (weeks-months) Biowin4 (Primary Survey Model) : 3.4710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1265 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7245 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): 6.6E-006 Pa (4.95E-008 mm Hg) Log Koa (Koawin est ): 12.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.455 Octanol/air (Koa) model: 0.374 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.3000 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.267 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 524.7 Log Koc: 2.720 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: 2.84 (estimated) Volatilization from Water: Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.703E+007 hours (4.043E+006 days) Half-Life from Model Lake : 1.058E+009 hours (4.41E+007 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.00216 2.53 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.22 8.1e+003 0 Persistence Time: 1.72e+003 hr
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