Try beta.chemspider
5-(4-Ethoxyphenyl)-4-(3-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CCOc1ccc(cc1)N2C(c3c(n[nH]c3C2=O)c4ccc(cc4)OC)c5cccc(c5)F
InChI=1S/C26H22FN3O3/c1-3-33-21-13-9-19(10-14-21)30-25(17-5-4-6-18(27)15-17)22-23(28-29-24(22)26(30)31)16-7-11-20(32-2)12-8-16/h4-15,25H,3H2,1-2H3,(H,28,29)
FBUQIMWVPMWSDM-UHFFFAOYSA-N
CSID:4098214, http://www.chemspider.com/Chemical-Structure.4098214.html (accessed 18:33, May 11, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.92 (Adapted Stein & Brown method) Melting Pt (deg C): 279.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-015 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 0.03772 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -14.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2004 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6417 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0664 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6210 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): 6.91E-010 Pa (5.18E-012 mm Hg) Log Koa (Koawin est ): 19.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+003 Octanol/air (Koa) model: 7.66E+006 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 = 80.4997 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.594 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.793E+004 Log Koc: 4.832 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 = 3.482 (BCF = 3031) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.843E+012 hours (2.435E+011 days) Half-Life from Model Lake : 6.375E+013 hours (2.656E+012 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 9.06e-005 3.19 1000 Water 2.11 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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