N-[1-Oxo-3-phenyl-1-(1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-propanyl]-1,3-benzodioxole-5-carboxamide
c1ccc(cc1)CC(C(=O)N2CCC3(CC2)c4c([nH]cn4)CCN3)NC(=O)c5ccc6c(c5)OCO6
InChI=1S/C27H29N5O4/c33-25(19-6-7-22-23(15-19)36-17-35-22)31-21(14-18-4-2-1-3-5-18)26(34)32-12-9-27(10-13-32)24-20(8-11-30-27)28-16-29-24/h1-7,15-16,21,30H,8-14,17H2,(H,28,29)(H,31,33)
PADAHNXVAHLPJN-UHFFFAOYSA-N
CSID:17483050, http://www.chemspider.com/Chemical-Structure.17483050.html (accessed 14:21, Apr 19, 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) = -0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 779.29 (Adapted Stein & Brown method) Melting Pt (deg C): 343.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-019 (Modified Grain method) Subcooled liquid VP: 1.2E-015 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): 42.44 log Kow used: -0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.338E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -19.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4483 Biowin2 (Non-Linear Model) : 0.0452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6806 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3571 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6756 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): 1.6E-013 Pa (1.2E-015 mm Hg) Log Koa (Koawin est ): 19.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+007 Octanol/air (Koa) model: 2.55E+006 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 = 360.5679 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.358 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 1.08E+004 Log Koc: 4.033 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 = 0.500 (BCF = 3.162) log Kow used: -0.00 (estimated) Volatilization from Water: Henry LC: 2.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.501E+017 hours (2.292E+016 days) Half-Life from Model Lake : 6.001E+018 hours (2.501E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.7e-005 0.628 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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