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4-(3-Ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCCOC(C)C)c4cc(ccc4O)C
InChI=1S/C26H31N3O5/c1-5-33-21-14-17(8-10-20(21)31)25-22-23(18-13-16(4)7-9-19(18)30)27-28-24(22)26(32)29(25)11-6-12-34-15(2)3/h7-10,13-15,25,30-31H,5-6,11-12H2,1-4H3,(H,27,28)
WBHADDZZYQFEGG-UHFFFAOYSA-N
CSID:12248038, http://www.chemspider.com/Chemical-Structure.12248038.html (accessed 20:09, Jun 16, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.74 (Adapted Stein & Brown method) Melting Pt (deg C): 303.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-019 (Modified Grain method) Subcooled liquid VP: 7.5E-016 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): 2.532 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.394E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -22.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8069 Biowin2 (Non-Linear Model) : 0.5750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0873 (months ) Biowin4 (Primary Survey Model) : 3.4597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0081 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8615 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): 1E-013 Pa (7.5E-016 mm Hg) Log Koa (Koawin est ): 26.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+007 Octanol/air (Koa) model: 6.84E+013 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 = 154.8958 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 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 : 9.457E+004 Log Koc: 4.976 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 = 2.231 (BCF = 170.4) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.67E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.228E+021 hours (9.283E+019 days) Half-Life from Model Lake : 2.431E+022 hours (1.013E+021 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 7.36e-009 1.66 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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