2-(4-Chlorophenyl)-4-[(4-fluorophenyl)sulfonyl]-N-isobutyl-1,3-oxazol-5-amine
CC(C)CNc1c(nc(o1)c2ccc(cc2)Cl)S(=O)(=O)c3ccc(cc3)F
InChI=1S/C19H18ClFN2O3S/c1-12(2)11-22-18-19(27(24,25)16-9-7-15(21)8-10-16)23-17(26-18)13-3-5-14(20)6-4-13/h3-10,12,22H,11H2,1-2H3
MBPJHNNIQCFVFL-UHFFFAOYSA-N
CSID:3892107, http://www.chemspider.com/Chemical-Structure.3892107.html (accessed 20:42, Mar 28, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.51 (Adapted Stein & Brown method) Melting Pt (deg C): 218.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.4127 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -11.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6733 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5471 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5731 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9065 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 16.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 4.52E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0160 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.289E+005 Log Koc: 5.517 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 = 2.740 (BCF = 549.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 3.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.02E+010 hours (1.258E+009 days) Half-Life from Model Lake : 3.295E+011 hours (1.373E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 6.48e-006 10.7 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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