Try beta.chemspider
2-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)sulfanyl]benzoic acid
c1ccc(cc1)N2C(=O)CC(C2=O)Sc3ccccc3C(=O)O
InChI=1S/C17H13NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h1-9,14H,10H2,(H,21,22)
POYASDCQBXPHNL-UHFFFAOYSA-N
CSID:2013582, http://www.chemspider.com/Chemical-Structure.2013582.html (accessed 15:48, Apr 26, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.07 (Adapted Stein & Brown method) Melting Pt (deg C): 250.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-013 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 555.9 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.827E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -12.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8966 Biowin2 (Non-Linear Model) : 0.9297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5856 (weeks-months) Biowin4 (Primary Survey Model) : 3.3881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2214 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3804 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): 2.88E-008 Pa (2.16E-010 mm Hg) Log Koa (Koawin est ): 14.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 104 Octanol/air (Koa) model: 26.3 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 = 47.6667 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.693 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 : 230 Log Koc: 2.362 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: 1.39 (estimated) Volatilization from Water: Henry LC: 5.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.892E+011 hours (7.882E+009 days) Half-Life from Model Lake : 2.064E+012 hours (8.598E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000462 5.39 1000 Water 34.9 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight