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4-{3-[(1,3-Dimethyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Cc1cc(c(n1c2ccc(cc2)C(=O)O)C)C=C3C(=O)N(C(=S)N(C3=O)C)C
InChI=1S/C20H19N3O4S/c1-11-9-14(10-16-17(24)21(3)20(28)22(4)18(16)25)12(2)23(11)15-7-5-13(6-8-15)19(26)27/h5-10H,1-4H3,(H,26,27)
BNHXFANJVANERV-UHFFFAOYSA-N
CSID:1018994, http://www.chemspider.com/Chemical-Structure.1018994.html (accessed 10:53, May 1, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.62 (Adapted Stein & Brown method) Melting Pt (deg C): 297.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-016 (Modified Grain method) Subcooled liquid VP: 5.17E-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): 2.156 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -18.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2648 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1506 (months ) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2910 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4875 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): 6.89E-011 Pa (5.17E-013 mm Hg) Log Koa (Koawin est ): 22.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E+004 Octanol/air (Koa) model: 3.28E+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 = 242.5524 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 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 : 762.1 Log Koc: 2.882 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: 3.71 (estimated) Volatilization from Water: Henry LC: 9.39E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243E+017 hours (5.179E+015 days) Half-Life from Model Lake : 1.356E+018 hours (5.65E+016 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 1.71e-007 0.979 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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