Try beta.chemspider
5,7-Diethyl-2-(3-methylphenyl)-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CCC12CN3CC(C1=O)(CN(C2)C3c4cccc(c4)C)CC
InChI=1S/C19H26N2O/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)15-8-6-7-14(3)9-15/h6-9,16H,4-5,10-13H2,1-3H3
SXMNGRYEZACUKM-UHFFFAOYSA-N
CSID:688680, http://www.chemspider.com/Chemical-Structure.688680.html (accessed 13:49, Jun 14, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.94 (Adapted Stein & Brown method) Melting Pt (deg C): 162.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-007 (Modified Grain method) Subcooled liquid VP: 1.3E-005 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): 379.3 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1744.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.269E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -8.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1114 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5085 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4435 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1508 Biowin6 (MITI Non-Linear Model): 0.0376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6816 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): 0.00173 Pa (1.3E-005 mm Hg) Log Koa (Koawin est ): 11.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00173 Octanol/air (Koa) model: 0.0453 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0588 Mackay model : 0.122 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.1276 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.980 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.704E+004 Log Koc: 4.231 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 = 1.579 (BCF = 37.9) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 1.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+006 hours (3.483E+005 days) Half-Life from Model Lake : 9.119E+007 hours (3.8E+006 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.000272 0.766 1000 Water 7.2 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.183 3.89e+004 0 Persistence Time: 6.23e+003 hr
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