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4-(4-Butoxy-3-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CCCCOc1ccc(cc1OCC)C2c3c(n[nH]c3C(=O)N2CC4CCCO4)c5ccccc5O
InChI=1S/C28H33N3O5/c1-3-5-14-36-22-13-12-18(16-23(22)34-4-2)27-24-25(20-10-6-7-11-21(20)32)29-30-26(24)28(33)31(27)17-19-9-8-15-35-19/h6-7,10-13,16,19,27,32H,3-5,8-9,14-15,17H2,1-2H3,(H,29,30)
GHXHKYNJEXWYNF-UHFFFAOYSA-N
CSID:12235972, http://www.chemspider.com/Chemical-Structure.12235972.html (accessed 01:39, Jul 4, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.94 (Adapted Stein & Brown method) Melting Pt (deg C): 310.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-018 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 0.5078 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -20.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8644 Biowin2 (Non-Linear Model) : 0.9268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2884 (weeks-months) Biowin4 (Primary Survey Model) : 3.7972 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1997 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8547 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): 5.73E-013 Pa (4.3E-015 mm Hg) Log Koa (Koawin est ): 25.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+006 Octanol/air (Koa) model: 5.65E+012 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 = 166.8195 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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 : 1.064E+005 Log Koc: 5.027 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 = 2.711 (BCF = 514.1) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.86E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.539E+019 hours (1.891E+018 days) Half-Life from Model Lake : 4.952E+020 hours (2.063E+019 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 9.91e-008 1.54 1000 Water 10.2 900 1000 Soil 83.3 1.8e+003 1000 Sediment 6.51 8.1e+003 0 Persistence Time: 1.97e+003 hr
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