Try beta.chemspider
4-(3-{[N'-Benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoic acid
c1ccc(cc1)C/N=C(\Nc2ccc(cc2)F)/SC3CC(=O)N(C3=O)c4ccc(cc4)C(=O)O
InChI=1S/C25H20FN3O4S/c26-18-8-10-19(11-9-18)28-25(27-15-16-4-2-1-3-5-16)34-21-14-22(30)29(23(21)31)20-12-6-17(7-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,28)(H,32,33)
BGSCNQAYGUXAAX-UHFFFAOYSA-N
CSID:3121035, http://www.chemspider.com/Chemical-Structure.3121035.html (accessed 03:22, May 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.08 (Adapted Stein & Brown method) Melting Pt (deg C): 316.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-017 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 0.3244 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.87E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.358E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -18.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2186 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7119 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3885 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2865 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): 5.68E-012 Pa (4.26E-014 mm Hg) Log Koa (Koawin est ): 22.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E+005 Octanol/air (Koa) model: 7.31E+009 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 = 57.0707 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.249 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 : 1.174E+005 Log Koc: 5.070 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 = 0.500 (BCF = 3.162) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 9.87E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+017 hours (5.401E+015 days) Half-Life from Model Lake : 1.414E+018 hours (5.892E+016 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 8.65e-007 4.5 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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