Try beta.chemspider
2-Furyl{4-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]-1-piperazinyl}methanone
c1ccc(cc1)S(=O)(=O)c2c3nc(c4ccccc4n3nn2)N5CCN(CC5)C(=O)c6ccco6
InChI=1S/C24H20N6O4S/c31-24(20-11-6-16-34-20)29-14-12-28(13-15-29)21-18-9-4-5-10-19(18)30-22(25-21)23(26-27-30)35(32,33)17-7-2-1-3-8-17/h1-11,16H,12-15H2
KPLOURAYNUBGLH-UHFFFAOYSA-N
CSID:18394051, http://www.chemspider.com/Chemical-Structure.18394051.html (accessed 19:16, Apr 29, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.39 (Adapted Stein & Brown method) Melting Pt (deg C): 302.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-016 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 0.5189 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.428E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -21.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6480 Biowin2 (Non-Linear Model) : 0.1596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8326 (months ) Biowin4 (Primary Survey Model) : 3.0652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5219 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2137 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): 3.35E-011 Pa (2.51E-013 mm Hg) Log Koa (Koawin est ): 23.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E+004 Octanol/air (Koa) model: 7.62E+010 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 = 100.9182 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.272 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 : 1.061E+006 Log Koc: 6.026 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 = 1.196 (BCF = 15.72) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 2.27E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.701E+019 hours (2.375E+018 days) Half-Life from Model Lake : 6.219E+020 hours (2.591E+019 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 1.09e-009 2.54 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
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