Try beta.chemspider
2-{[1-(3-Isopropoxypropyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid
CC(C)OCCCN1C(=O)CC(C1=O)Sc2ccccc2C(=O)O
InChI=1S/C17H21NO5S/c1-11(2)23-9-5-8-18-15(19)10-14(16(18)20)24-13-7-4-3-6-12(13)17(21)22/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,21,22)
LCMZJEVSDNUPAY-UHFFFAOYSA-N
CSID:2245176, http://www.chemspider.com/Chemical-Structure.2245176.html (accessed 00:19, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.60 (Adapted Stein & Brown method) Melting Pt (deg C): 246.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-012 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 209.5 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 592.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.311E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -14.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4097 Biowin2 (Non-Linear Model) : 0.0479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5018 (weeks-months) Biowin4 (Primary Survey Model) : 3.3387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2085 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1351 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): 5.07E-008 Pa (3.8E-010 mm Hg) Log Koa (Koawin est ): 16.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.2 Octanol/air (Koa) model: 3.55E+003 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 = 78.1575 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.642 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 : 83.4 Log Koc: 1.921 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: 1.71 (estimated) Volatilization from Water: Henry LC: 8.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.264E+013 hours (5.269E+011 days) Half-Life from Model Lake : 1.379E+014 hours (5.748E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.58e-006 3.29 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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