Try beta.chemspider
3-{2-Azaspiro[5.5]undec-2-yl[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl]methyl}-7-methoxy-2(1H)-quinolinone
CCC(C)(C)n1c(nnn1)C(c2cc3ccc(cc3[nH]c2=O)OC)N4CCCC5(C4)CCCCC5
InChI=1S/C27H38N6O2/c1-5-26(2,3)33-24(29-30-31-33)23(32-15-9-14-27(18-32)12-7-6-8-13-27)21-16-19-10-11-20(35-4)17-22(19)28-25(21)34/h10-11,16-17,23H,5-9,12-15,18H2,1-4H3,(H,28,34)
FJOZBDPBIMHSAD-UHFFFAOYSA-N
CSID:2434470, http://www.chemspider.com/Chemical-Structure.2434470.html (accessed 14:27, Jun 16, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.38 (Adapted Stein & Brown method) Melting Pt (deg C): 275.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-014 (Modified Grain method) Subcooled liquid VP: 9.25E-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): 0.07062 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0847 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 : 3.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.436E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -14.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2886 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3501 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9962 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): 1.23E-009 Pa (9.25E-012 mm Hg) Log Koa (Koawin est ): 19.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+003 Octanol/air (Koa) model: 1.23E+007 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 = 348.1967 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.117 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 : 9.586E+006 Log Koc: 6.982 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 = 3.035 (BCF = 1084) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 3.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.702E+013 hours (1.543E+012 days) Half-Life from Model Lake : 4.039E+014 hours (1.683E+013 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 9.63e-006 0.54 1000 Water 3.14 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.12e+003 hr
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