Try beta.chemspider
N-(4-Fluorophenyl)-2-[3'-(4-methoxyphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]acetamide
COc1ccc(cc1)N2C(=O)CSC23c4ccccc4N(C3=O)CC(=O)Nc5ccc(cc5)F
InChI=1S/C25H20FN3O4S/c1-33-19-12-10-18(11-13-19)29-23(31)15-34-25(29)20-4-2-3-5-21(20)28(24(25)32)14-22(30)27-17-8-6-16(26)7-9-17/h2-13H,14-15H2,1H3,(H,27,30)
NVNQVKSDKNSFOH-UHFFFAOYSA-N
CSID:20376513, http://www.chemspider.com/Chemical-Structure.20376513.html (accessed 03:04, May 2, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.96 (Adapted Stein & Brown method) Melting Pt (deg C): 314.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-017 (Modified Grain method) Subcooled liquid VP: 5.17E-014 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): 0.475 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.770E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -13.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2887 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3041 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1198 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3425 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): 6.89E-012 Pa (5.17E-014 mm Hg) Log Koa (Koawin est ): 17.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E+005 Octanol/air (Koa) model: 9.68E+004 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 = 39.2344 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.271 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 : 1.178E+006 Log Koc: 6.071 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 = 2.295 (BCF = 197.3) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 4.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.66E+012 hours (1.108E+011 days) Half-Life from Model Lake : 2.902E+013 hours (1.209E+012 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0196 6.54 1000 Water 4.94 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 1.58 3.89e+004 0 Persistence Time: 6.42e+003 hr
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