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2-(2-Fluorophenyl)-4-(phenylsulfonyl)-N-(3-pyridinylmethyl)-1,3-oxazol-5-amine
c1ccc(cc1)S(=O)(=O)c2c(oc(n2)c3ccccc3F)NCc4cccnc4
InChI=1S/C21H16FN3O3S/c22-18-11-5-4-10-17(18)19-25-21(29(26,27)16-8-2-1-3-9-16)20(28-19)24-14-15-7-6-12-23-13-15/h1-13,24H,14H2
CVZIDXWPMAPEBU-UHFFFAOYSA-N
CSID:1045265, http://www.chemspider.com/Chemical-Structure.1045265.html (accessed 04:42, Jul 15, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.59 (Adapted Stein & Brown method) Melting Pt (deg C): 239.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-012 (Modified Grain method) Subcooled liquid VP: 9.86E-010 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): 295.6 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.748E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -16.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5176 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5603 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6286 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1696 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): 1.31E-007 Pa (9.86E-010 mm Hg) Log Koa (Koawin est ): 18.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 1.1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8673 E-12 cm3/molecule-sec Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.586E+006 Log Koc: 6.200 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 = 1.335 (BCF = 21.62) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.957E+014 hours (2.065E+013 days) Half-Life from Model Lake : 5.408E+015 hours (2.253E+014 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 8.92e-009 12.3 1000 Water 10.2 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 0.123 3.89e+004 0 Persistence Time: 5.24e+003 hr
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