Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-(3-Chlorophenoxy)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}propanamide
Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)NC(=O)[C@@H](C)Oc3cccc(c3)Cl
InChI=1S/C19H18ClN3O5S/c1-12-10-18(22-28-12)23-29(25,26)17-8-6-15(7-9-17)21-19(24)13(2)27-16-5-3-4-14(20)11-16/h3-11,13H,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
KTSIJYGYFLFAOE-CYBMUJFWSA-N
CSID:1083754, http://www.chemspider.com/Chemical-Structure.1083754.html (accessed 18:33, May 21, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.38 (Adapted Stein & Brown method) Melting Pt (deg C): 264.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-014 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 0.7036 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.703E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -14.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7543 Biowin2 (Non-Linear Model) : 0.5794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8421 (months ) Biowin4 (Primary Survey Model) : 3.2675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1914 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4321 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): 5.27E-009 Pa (3.95E-011 mm Hg) Log Koa (Koawin est ): 18.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 570 Octanol/air (Koa) model: 6.43E+005 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 = 209.5419 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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 : 6.166E+004 Log Koc: 4.790 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 = 2.379 (BCF = 239.3) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 9.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+013 hours (5.453E+011 days) Half-Life from Model Lake : 1.428E+014 hours (5.949E+012 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.79e-005 1.22 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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