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1-(4-Benzoyl-1-piperazinyl)-2-[4-fluoro-7-(1H-1,2,3-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione
c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(cnc4n5ccnn5)F
InChI=1S/C22H18FN7O3/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2
YILIMUKOYIOIAY-UHFFFAOYSA-N
CSID:9368534, http://www.chemspider.com/Chemical-Structure.9368534.html (accessed 09:41, Apr 26, 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) = -0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.71 (Adapted Stein & Brown method) Melting Pt (deg C): 292.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-015 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 284.7 log Kow used: -0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81850 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.233E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.67 (KowWin est) Log Kaw used: -25.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2729 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7171 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1955 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4204 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): 1.35E-010 Pa (1.01E-012 mm Hg) Log Koa (Koawin est ): 24.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+004 Octanol/air (Koa) model: 8.85E+011 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 = 119.8679 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 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 : 1.804E+006 Log Koc: 6.256 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 = 0.500 (BCF = 3.162) log Kow used: -0.67 (estimated) Volatilization from Water: Henry LC: 1.45E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.541E+023 hours (3.559E+022 days) Half-Life from Model Lake : 9.317E+024 hours (3.882E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.47e-014 2.14 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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