Try beta.chemspider
2-[4-Methyl-2-(2-methyl-2-propanyl)phenoxy]-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ncc(s2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C22H23N3O6S2/c1-14-5-10-18(17(11-14)22(2,3)4)31-13-19(26)24-21-23-12-20(32-21)33(29,30)16-8-6-15(7-9-16)25(27)28/h5-12H,13H2,1-4H3,(H,23,24,26)
ULDVHKGKRNTKMA-UHFFFAOYSA-N
CSID:1305773, http://www.chemspider.com/Chemical-Structure.1305773.html (accessed 10:29, Jun 3, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.76 (Adapted Stein & Brown method) Melting Pt (deg C): 297.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-016 (Modified Grain method) Subcooled liquid VP: 5.13E-013 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): 0.007294 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.151E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -17.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4222 Biowin2 (Non-Linear Model) : 0.0655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5484 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3846 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4500 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): 6.84E-011 Pa (5.13E-013 mm Hg) Log Koa (Koawin est ): 23.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+004 Octanol/air (Koa) model: 2.54E+010 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 = 36.7438 E-12 cm3/molecule-sec Half-Life = 0.291 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.493 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 : 8.719E+004 Log Koc: 4.940 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 = 3.510 (BCF = 3233) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 6.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.853E+016 hours (7.722E+014 days) Half-Life from Model Lake : 2.022E+017 hours (8.424E+015 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 3.35e-007 6.99 1000 Water 2.03 4.32e+003 1000 Soil 71.6 8.64e+003 1000 Sediment 26.3 3.89e+004 0 Persistence Time: 1.1e+004 hr
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