Try beta.chemspider
2-{[2,5-Dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]sulfanyl}benzoic acid
c1ccc(cc1)Oc2ccc(cc2)N3C(=O)CC(C3=O)Sc4ccccc4C(=O)O
InChI=1S/C23H17NO5S/c25-21-14-20(30-19-9-5-4-8-18(19)23(27)28)22(26)24(21)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13,20H,14H2,(H,27,28)
MTGYNXBQCPYLDK-UHFFFAOYSA-N
CSID:2219221, http://www.chemspider.com/Chemical-Structure.2219221.html (accessed 01:26, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.28 (Adapted Stein & Brown method) Melting Pt (deg C): 295.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-016 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 2.667 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -14.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9847 Biowin2 (Non-Linear Model) : 0.9713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3240 (weeks-months) Biowin4 (Primary Survey Model) : 3.3323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1755 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1767 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): 8.47E-011 Pa (6.35E-013 mm Hg) Log Koa (Koawin est ): 17.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+004 Octanol/air (Koa) model: 1.36E+005 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 = 52.5870 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.441 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 : 3571 Log Koc: 3.553 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: 3.44 (estimated) Volatilization from Water: Henry LC: 1.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.829E+012 hours (4.095E+011 days) Half-Life from Model Lake : 1.072E+014 hours (4.468E+012 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.00275 4.88 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.741 8.1e+003 0 Persistence Time: 1.82e+003 hr
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