Try beta.chemspider
7-{4-[4-(5,6,7,8-Tetrahydro-1-naphthalenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one
C1CCC2=C(C1)C=CC=C2N3CCN(CC3)CCCCOC4=NC5=C(CCC(=O)N5)C=C4
InChI=1S/C26H34N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h5,7,9,11,13H,1-4,6,8,10,12,14-19H2,(H,27,28,31)
VMYDRWOVWUPFPO-UHFFFAOYSA-N
CSID:9670575, http://www.chemspider.com/Chemical-Structure.9670575.html (accessed 19:00, Apr 29, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.99 (Adapted Stein & Brown method) Melting Pt (deg C): 263.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method) Subcooled liquid VP: 4.56E-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): 0.7976 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 675.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.101E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3403 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6750 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8502 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1979 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3453 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): 6.08E-009 Pa (4.56E-011 mm Hg) Log Koa (Koawin est ): 16.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 493 Octanol/air (Koa) model: 5.85E+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 = 458.8863 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.782 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.709999 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.212 Min 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 : 4.204E+005 Log Koc: 5.624 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 = 2.337 (BCF = 217.4) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 8.94E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.365E+011 hours (5.689E+009 days) Half-Life from Model Lake : 1.489E+012 hours (6.206E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000461 0.324 1000 Water 4.45 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 1.63 3.89e+004 0 Persistence Time: 7.27e+003 hr
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