Try beta.chemspider
5-Benzyl-3-(4-fluorophenyl)-8,9-dihydro-5H-[1,4]dioxino[2,3-g]pyrazolo[4,3-c]quinoline
c1ccc(cc1)Cn2cc-3c(nnc3c4c2cc5c(c4)OCCO5)c6ccc(cc6)F
InChI=1S/C25H18FN3O2/c26-18-8-6-17(7-9-18)24-20-15-29(14-16-4-2-1-3-5-16)21-13-23-22(30-10-11-31-23)12-19(21)25(20)28-27-24/h1-9,12-13,15H,10-11,14H2
GRUZWPNTVYQXGZ-UHFFFAOYSA-N
CSID:1599481, http://www.chemspider.com/Chemical-Structure.1599481.html (accessed 23:55, Jul 1, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.43 (Adapted Stein & Brown method) Melting Pt (deg C): 221.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-011 (Modified Grain method) Subcooled liquid VP: 8.82E-009 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): 0.02265 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.665E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -8.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5514 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5812 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0504 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3053 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4704 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): 1.18E-006 Pa (8.82E-009 mm Hg) Log Koa (Koawin est ): 13.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55 Octanol/air (Koa) model: 7.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.6170 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.275E+005 Log Koc: 5.722 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 = 2.856 (BCF = 717.4) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 3.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.581E+007 hours (1.492E+006 days) Half-Life from Model Lake : 3.907E+008 hours (1.628E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00577 3.05 1000 Water 3.86 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 7.83 3.89e+004 0 Persistence Time: 7.56e+003 hr
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