Try beta.chemspider
2-[(8-Methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)amino]-2-oxoethyl 6-(4-morpholinyl)nicotinate
CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)COC(=O)c3ccc(nc3)N4CCOCC4
InChI=1S/C21H27N5O6/c1-14-4-6-21(7-5-14)19(29)26(20(30)23-21)24-17(27)13-32-18(28)15-2-3-16(22-12-15)25-8-10-31-11-9-25/h2-3,12,14H,4-11,13H2,1H3,(H,23,30)(H,24,27)
NWFKRJNLVSGMIS-UHFFFAOYSA-N
CSID:11782442, http://www.chemspider.com/Chemical-Structure.11782442.html (accessed 21:50, May 11, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.64 (Adapted Stein & Brown method) Melting Pt (deg C): 312.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-017 (Modified Grain method) Subcooled liquid VP: 6.76E-014 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): 73.49 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.151E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -21.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1815 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6652 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4469 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2779 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): 9.01E-012 Pa (6.76E-014 mm Hg) Log Koa (Koawin est ): 22.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+005 Octanol/air (Koa) model: 8.93E+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 = 107.3190 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 340.4 Log Koc: 2.532 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.504 (BCF = 3.192) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 2.44E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.065E+019 hours (2.11E+018 days) Half-Life from Model Lake : 5.525E+020 hours (2.302E+019 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.03e-009 2.39 1000 Water 35.8 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 2.14e+003 hr
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