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4-(3-Chlorophenyl)-5-(2-furylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Cc1cc(c(c(c1)O)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Cl)Cc5ccco5)C
InChI=1S/C24H20ClN3O3/c1-13-9-14(2)19(18(29)10-13)21-20-22(27-26-21)24(30)28(12-17-7-4-8-31-17)23(20)15-5-3-6-16(25)11-15/h3-11,23,29H,12H2,1-2H3,(H,26,27)
NLJXSUCFZCKKFB-UHFFFAOYSA-N
CSID:12021282, http://www.chemspider.com/Chemical-Structure.12021282.html (accessed 06:56, Jul 9, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.87 (Adapted Stein & Brown method) Melting Pt (deg C): 285.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-016 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.3064 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.578E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -17.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7939 Biowin2 (Non-Linear Model) : 0.3979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8862 (months ) Biowin4 (Primary Survey Model) : 3.1644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2902 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6300 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): 1.97E-011 Pa (1.48E-013 mm Hg) Log Koa (Koawin est ): 22.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+005 Octanol/air (Koa) model: 6.28E+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 = 224.3320 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 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 : 1.417E+006 Log Koc: 6.151 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 = 3.239 (BCF = 1733) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.679E+015 hours (4.033E+014 days) Half-Life from Model Lake : 1.056E+017 hours (4.4E+015 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 5.86e-006 1.14 1000 Water 5.67 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 3.66e+003 hr
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