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5-(4-Bromophenyl)-4-(4-ethylphenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CCc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2c4ccc(cc4)Br)c5ccc(cc5)OC
InChI=1S/C26H22BrN3O2/c1-3-16-4-6-18(7-5-16)25-22-23(17-8-14-21(32-2)15-9-17)28-29-24(22)26(31)30(25)20-12-10-19(27)11-13-20/h4-15,25H,3H2,1-2H3,(H,28,29)
OZDYWEQDLOAVFY-UHFFFAOYSA-N
CSID:12947666, http://www.chemspider.com/Chemical-Structure.12947666.html (accessed 21:26, Apr 28, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.24 (Adapted Stein & Brown method) Melting Pt (deg C): 289.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.002015 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.166E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -13.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8014 Biowin2 (Non-Linear Model) : 0.4781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7967 (months ) Biowin4 (Primary Survey Model) : 3.2036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2182 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9468 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 19.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 1.73E+007 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 = 67.7731 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.894 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 : 1.619E+005 Log Koc: 5.209 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 = 4.372 (BCF = 2.353e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 1.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.584E+011 hours (3.993E+010 days) Half-Life from Model Lake : 1.046E+013 hours (4.357E+011 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00369 3.79 1000 Water 1.55 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 5.72e+003 hr
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