Try beta.chemspider
1'-Benzyl-5,7-dimethyl-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-piperidin]-6-one
CC12CN3CC(C1=O)(CN(C2)C34CCN(CC4)Cc5ccccc5)C
InChI=1S/C21H29N3O/c1-19-13-23-15-20(2,18(19)25)16-24(14-19)21(23)8-10-22(11-9-21)12-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
PMJGSYLWLYABGD-UHFFFAOYSA-N
CSID:1074320, http://www.chemspider.com/Chemical-Structure.1074320.html (accessed 10:52, May 4, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.06 (Adapted Stein & Brown method) Melting Pt (deg C): 179.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 387.6 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.310E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -11.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4467 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0477 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0163 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0877 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.1686 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 14.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 86.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.2909 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.022E+004 Log Koc: 4.604 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 = 1.351 (BCF = 22.45) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.382E+010 hours (1.409E+009 days) Half-Life from Model Lake : 3.689E+011 hours (1.537E+010 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 1.4e-007 1.02 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.32e+003 hr
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