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Ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate
CCOC(=O)c1ccc(cc1)N2C(c3c([nH]nc3C2=O)C)c4ccc(c(c4)OC)O
InChI=1S/C22H21N3O5/c1-4-30-22(28)13-5-8-15(9-6-13)25-20(14-7-10-16(26)17(11-14)29-3)18-12(2)23-24-19(18)21(25)27/h5-11,20,26H,4H2,1-3H3,(H,23,24)
ICBVNCOLKOHEAM-UHFFFAOYSA-N
CSID:3554393, http://www.chemspider.com/Chemical-Structure.3554393.html (accessed 14:10, Jun 14, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.52 (Adapted Stein & Brown method) Melting Pt (deg C): 268.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-015 (Modified Grain method) Subcooled liquid VP: 1.51E-012 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): 7.095 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.395E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -17.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2403 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3082 (weeks-months) Biowin4 (Primary Survey Model) : 3.7426 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3693 Biowin6 (MITI Non-Linear Model): 0.0985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4411 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): 2.01E-010 Pa (1.51E-012 mm Hg) Log Koa (Koawin est ): 20.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+004 Octanol/air (Koa) model: 2.18E+008 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 = 82.9937 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1957 Log Koc: 3.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.634 (BCF = 43.09) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 2.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.006E+016 hours (1.669E+015 days) Half-Life from Model Lake : 4.37E+017 hours (1.821E+016 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 2.48e-007 3.09 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
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