Try beta.chemspider
6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one
c1ccc(cc1)CN2CCC3=C(C2)CCC(=O)N3
InChI=1S/C15H18N2O/c18-15-7-6-13-11-17(9-8-14(13)16-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,18)
SZWKETFREPZUDD-UHFFFAOYSA-N
CSID:10826651, http://www.chemspider.com/Chemical-Structure.10826651.html (accessed 15:47, Apr 24, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.14 (Adapted Stein & Brown method) Melting Pt (deg C): 176.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 268.3 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2828.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.154E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7652 Biowin2 (Non-Linear Model) : 0.8624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3767 (weeks-months) Biowin4 (Primary Survey Model) : 3.4204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1171 Biowin6 (MITI Non-Linear Model): 0.0592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6730 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): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1544 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9993 Log Koc: 4.000 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 = 1.092 (BCF = 12.36) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 7.15E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.274E+007 hours (5.308E+005 days) Half-Life from Model Lake : 1.39E+008 hours (5.791E+006 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.000902 2.27 1000 Water 18 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.57e+003 hr
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