Try beta.chemspider
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one
c1ccc2c(c1)CCc3ccc(cc3N2CCCN4CCC5(CC4)C(=O)NC6N5CCCC6)Cl
InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)
PXUIZULXJVRBPC-UHFFFAOYSA-N
CSID:4107, http://www.chemspider.com/Chemical-Structure.4107.html (accessed 04:44, Jul 2, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.98 (Adapted Stein & Brown method) Melting Pt (deg C): 272.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-014 (Modified Grain method) Subcooled liquid VP: 1.36E-011 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): 0.03159 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.148E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -12.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1268 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8617 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1754 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4383 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.9920 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 17.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 5.15E+004 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 = 297.7017 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.869 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec Half-Life = 0.914 Days (at 7E11 mol/cm3) Half-Life = 21.945 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 : 3.522E+006 Log Koc: 6.547 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 = 3.348 (BCF = 2227) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.045E+010 hours (2.519E+009 days) Half-Life from Model Lake : 6.594E+011 hours (2.748E+010 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00221 0.83 1000 Water 2.84 4.32e+003 1000 Soil 73 8.64e+003 1000 Sediment 24.1 3.89e+004 0 Persistence Time: 8.38e+003 hr
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