Try beta.chemspider
3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CC1(CC2(CC(N1)(C)C)C(=O)N(C(=O)N2)CN3CCN(CC3)c4ccccc4F)C
InChI=1S/C22H32FN5O2/c1-20(2)13-22(14-21(3,4)25-20)18(29)28(19(30)24-22)15-26-9-11-27(12-10-26)17-8-6-5-7-16(17)23/h5-8,25H,9-15H2,1-4H3,(H,24,30)
JLFDWAOODGZANM-UHFFFAOYSA-N
CSID:4031039, http://www.chemspider.com/Chemical-Structure.4031039.html (accessed 19:05, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.65 (Adapted Stein & Brown method) Melting Pt (deg C): 258.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-013 (Modified Grain method) Subcooled liquid VP: 8.49E-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): 79.65 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 896.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.662E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0697 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7480 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2658 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2439 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5331 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): 1.13E-008 Pa (8.49E-011 mm Hg) Log Koa (Koawin est ): 15.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 265 Octanol/air (Koa) model: 1.04E+003 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 = 268.4469 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.688 Min 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 : 2.76E+004 Log Koc: 4.441 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 = 0.631 (BCF = 4.273) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 3.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.847E+012 hours (1.603E+011 days) Half-Life from Model Lake : 4.196E+013 hours (1.749E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 3.25e-005 0.956 1000 Water 31 4.32e+003 1000 Soil 68.9 8.64e+003 1000 Sediment 0.0954 3.89e+004 0 Persistence Time: 2.41e+003 hr
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