Try beta.chemspider
3-({[(1-Benzyl-1H-tetrazol-5-yl)methyl][2-(4-morpholinyl)ethyl]amino}methyl)-5,8-dimethyl-2(1H)-quinolinone
Cc1ccc(c2c1cc(c(=O)[nH]2)CN(CCN3CCOCC3)Cc4nnnn4Cc5ccccc5)C
InChI=1S/C27H33N7O2/c1-20-8-9-21(2)26-24(20)16-23(27(35)28-26)18-33(11-10-32-12-14-36-15-13-32)19-25-29-30-31-34(25)17-22-6-4-3-5-7-22/h3-9,16H,10-15,17-19H2,1-2H3,(H,28,35)
XNDIVIVTSUHNTE-UHFFFAOYSA-N
CSID:990956, http://www.chemspider.com/Chemical-Structure.990956.html (accessed 14:53, May 21, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.48 (Adapted Stein & Brown method) Melting Pt (deg C): 298.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-016 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 44.13 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2031.6 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 : 4.46E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.004E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -20.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2051 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4214 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6318 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5177 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8224 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): 6.16E-011 Pa (4.62E-013 mm Hg) Log Koa (Koawin est ): 22.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+004 Octanol/air (Koa) model: 4.36E+009 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 = 410.6193 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.755 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 : 2.315E+006 Log Koc: 6.365 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 = 0.463 (BCF = 2.902) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 4.46E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.899E+019 hours (1.208E+018 days) Half-Life from Model Lake : 3.162E+020 hours (1.318E+019 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.26e-009 0.477 1000 Water 37.1 4.32e+003 1000 Soil 62.8 8.64e+003 1000 Sediment 0.0975 3.89e+004 0 Persistence Time: 2.08e+003 hr
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