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3-[2-Oxo-6-(1-pyrrolidinylsulfonyl)-1,3-benzoxazol-3(2H)-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
c1cc(ccc1C(F)(F)F)NC(=O)CCn2c3ccc(cc3oc2=O)S(=O)(=O)N4CCCC4
InChI=1S/C21H20F3N3O5S/c22-21(23,24)14-3-5-15(6-4-14)25-19(28)9-12-27-17-8-7-16(13-18(17)32-20(27)29)33(30,31)26-10-1-2-11-26/h3-8,13H,1-2,9-12H2,(H,25,28)
KBXHEMMFQNZOIG-UHFFFAOYSA-N
CSID:11736623, http://www.chemspider.com/Chemical-Structure.11736623.html (accessed 00:54, Jul 7, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.16 (Adapted Stein & Brown method) Melting Pt (deg C): 284.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-015 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 1.291 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.823E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -10.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2867 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5169 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3556 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8279 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): 3.71E-010 Pa (2.78E-012 mm Hg) Log Koa (Koawin est ): 14.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+003 Octanol/air (Koa) model: 38.9 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 = 48.1110 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.668 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 : 1.071E+004 Log Koc: 4.030 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 = 1.869 (BCF = 74.03) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.809E+009 hours (1.587E+008 days) Half-Life from Model Lake : 4.155E+010 hours (1.731E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0389 5.34 1000 Water 7.11 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.496 3.89e+004 0 Persistence Time: 4.74e+003 hr
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