Try beta.chemspider
8-Benzyl-1,3,8-triazaspiro[4.5]decan-2-one
c1ccc(cc1)CN2CCC3(CC2)CNC(=O)N3
InChI=1S/C14H19N3O/c18-13-15-11-14(16-13)6-8-17(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,16,18)
ZIILOBDVULJBMD-UHFFFAOYSA-N
CSID:336714, http://www.chemspider.com/Chemical-Structure.336714.html (accessed 08:50, Jun 5, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.46 (Adapted Stein & Brown method) Melting Pt (deg C): 166.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-007 (Modified Grain method) Subcooled liquid VP: 7.66E-006 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): 1515 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.668E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -11.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3697 Biowin2 (Non-Linear Model) : 0.0677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2121 (months ) Biowin4 (Primary Survey Model) : 3.0572 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0491 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4394 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): 0.00102 Pa (7.66E-006 mm Hg) Log Koa (Koawin est ): 13.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00294 Octanol/air (Koa) model: 5.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0959 Mackay model : 0.19 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.7399 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5455 Log Koc: 3.737 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 = 0.399 (BCF = 2.508) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 3.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.866E+010 hours (1.194E+009 days) Half-Life from Model Lake : 3.126E+011 hours (1.303E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.41e-007 2.36 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.45e+003 hr
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