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4-(3,4-Diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CCOc1ccc(cc1OCC)C2c3c(n[nH]c3C(=O)N2CC4CCCO4)c5c(cc(cc5O)C)C
InChI=1S/C28H33N3O5/c1-5-34-21-10-9-18(14-22(21)35-6-2)27-24-25(23-17(4)12-16(3)13-20(23)32)29-30-26(24)28(33)31(27)15-19-8-7-11-36-19/h9-10,12-14,19,27,32H,5-8,11,15H2,1-4H3,(H,29,30)
CTVUJROYLXIEMN-UHFFFAOYSA-N
CSID:12021453, http://www.chemspider.com/Chemical-Structure.12021453.html (accessed 01:38, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.93 (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): 0.4071 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.322E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -21.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8653 Biowin2 (Non-Linear Model) : 0.8641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 3.3910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1674 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1417 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 ): 25.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+006 Octanol/air (Koa) model: 1.06E+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 = 256.9806 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.968 Min 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 : 8.377E+004 Log Koc: 4.923 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 = 2.798 (BCF = 627.4) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.589E+019 hours (2.746E+018 days) Half-Life from Model Lake : 7.188E+020 hours (2.995E+019 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 4.31e-008 0.999 1000 Water 7.59 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.22 1.3e+004 0 Persistence Time: 3.12e+003 hr
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