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7-Benzyl-1-(4-morpholinyl)-3-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
c1ccc(cc1)CN2CCc3c(c(nc(c3C#N)N4CCCCC4)N5CCOCC5)C2
InChI=1S/C25H31N5O/c26-17-22-21-9-12-28(18-20-7-3-1-4-8-20)19-23(21)25(30-13-15-31-16-14-30)27-24(22)29-10-5-2-6-11-29/h1,3-4,7-8H,2,5-6,9-16,18-19H2
XPNWWFKIDRFVAJ-UHFFFAOYSA-N
CSID:2676645, http://www.chemspider.com/Chemical-Structure.2676645.html (accessed 15:12, May 21, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.60 (Adapted Stein & Brown method) Melting Pt (deg C): 237.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-012 (Modified Grain method) Subcooled liquid VP: 1.25E-009 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): 3.773 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1088.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.320E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -15.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0792 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1540 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2240 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6737 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6002 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): 1.67E-007 Pa (1.25E-009 mm Hg) Log Koa (Koawin est ): 20.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18 Octanol/air (Koa) model: 3.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 395.6315 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.465 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387E+005 Log Koc: 5.142 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 = 2.495 (BCF = 312.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 2.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.566E+014 hours (1.903E+013 days) Half-Life from Model Lake : 4.982E+015 hours (2.076E+014 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 4.87e-009 0.649 1000 Water 3.91 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.48 3.89e+004 0 Persistence Time: 8.24e+003 hr
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