Try beta.chemspider
2-(4-Methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4-(phenylsulfonyl)-1,3-oxazole
Cc1ccc(cc1)c2nc(c(o2)SCc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)c4ccccc4
InChI=1S/C23H18N2O5S2/c1-16-7-11-18(12-8-16)21-24-22(32(28,29)20-5-3-2-4-6-20)23(30-21)31-15-17-9-13-19(14-10-17)25(26)27/h2-14H,15H2,1H3
LLIPRZHZQMFSJX-UHFFFAOYSA-N
CSID:1308670, http://www.chemspider.com/Chemical-Structure.1308670.html (accessed 03:33, Jul 6, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.67 (Adapted Stein & Brown method) Melting Pt (deg C): 274.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-014 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.01518 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.360E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -13.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4032 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9458 (months ) Biowin4 (Primary Survey Model) : 3.0026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7708 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7795 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): 1.37E-009 Pa (1.03E-011 mm Hg) Log Koa (Koawin est ): 19.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+003 Octanol/air (Koa) model: 4.37E+006 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 = 21.6960 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.916 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 : 1.427E+007 Log Koc: 7.154 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 = 3.355 (BCF = 2265) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.94E+012 hours (2.058E+011 days) Half-Life from Model Lake : 5.389E+013 hours (2.245E+012 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.000151 11.8 1000 Water 5.03 1.44e+003 1000 Soil 67.7 2.88e+003 1000 Sediment 27.3 1.3e+004 0 Persistence Time: 3.88e+003 hr
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