Try beta.chemspider
6,8-Dimethyl-3-{(4-phenyl-1-piperazinyl)[1-(tetrahydro-2-furanylmethyl)-1H-tetrazol-5-yl]methyl}-2(1H)-quinolinone
Cc1cc(c2c(c1)cc(c(=O)[nH]2)C(c3nnnn3CC4CCCO4)N5CCN(CC5)c6ccccc6)C
InChI=1S/C28H33N7O2/c1-19-15-20(2)25-21(16-19)17-24(28(36)29-25)26(27-30-31-32-35(27)18-23-9-6-14-37-23)34-12-10-33(11-13-34)22-7-4-3-5-8-22/h3-5,7-8,15-17,23,26H,6,9-14,18H2,1-2H3,(H,29,36)
YHFXWMQOXMWTGX-UHFFFAOYSA-N
CSID:2426654, http://www.chemspider.com/Chemical-Structure.2426654.html (accessed 07:35, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.47 (Adapted Stein & Brown method) Melting Pt (deg C): 303.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-016 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 3.875 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.071E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -20.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1994 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3949 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6144 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4790 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1472 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): 3.13E-011 Pa (2.35E-013 mm Hg) Log Koa (Koawin est ): 22.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+004 Octanol/air (Koa) model: 2.16E+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 = 345.2952 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.303 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 5.683E+006 Log Koc: 6.755 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 = 1.346 (BCF = 22.18) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.27E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.03E+019 hours (4.294E+017 days) Half-Life from Model Lake : 1.124E+020 hours (4.684E+018 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 2.85e-009 0.543 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.32e+003 hr
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