Try beta.chemspider
2-Chloro-5-(5-{[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2-furyl)benzoic acid
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)C(=O)NC2=S
InChI=1S/C23H15ClN2O5S/c1-12-2-5-14(6-3-12)26-21(28)17(20(27)25-23(26)32)11-15-7-9-19(31-15)13-4-8-18(24)16(10-13)22(29)30/h2-11H,1H3,(H,29,30)(H,25,27,32)
MQPXUZPVJDSDEO-UHFFFAOYSA-N
CSID:865766, http://www.chemspider.com/Chemical-Structure.865766.html (accessed 00:44, May 7, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.51 (Adapted Stein & Brown method) Melting Pt (deg C): 342.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-019 (Modified Grain method) Subcooled liquid VP: 1.26E-015 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): 0.04667 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.015E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -14.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9947 Biowin2 (Non-Linear Model) : 0.9396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8654 (months ) Biowin4 (Primary Survey Model) : 3.3589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0811 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7405 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): 1.68E-013 Pa (1.26E-015 mm Hg) Log Koa (Koawin est ): 19.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+007 Octanol/air (Koa) model: 1.01E+007 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 = 81.1215 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2992 Log Koc: 3.476 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 = 0.750 (BCF = 5.623) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 8.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.501E+013 hours (6.253E+011 days) Half-Life from Model Lake : 1.637E+014 hours (6.821E+012 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0404 2.55 1000 Water 7.44 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 31.4 1.3e+004 0 Persistence Time: 2.54e+003 hr
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