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4-(4-Benzyl-1-piperidinyl)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine
CCNc1nc(nc(n1)OCC)N2CCC(CC2)Cc3ccccc3
InChI=1S/C19H27N5O/c1-3-20-17-21-18(23-19(22-17)25-4-2)24-12-10-16(11-13-24)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,20,21,22,23)
QGUTZVANCZOJNM-UHFFFAOYSA-N
CSID:3654644, http://www.chemspider.com/Chemical-Structure.3654644.html (accessed 23:56, Jun 3, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.47 (Adapted Stein & Brown method) Melting Pt (deg C): 191.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-009 (Modified Grain method) Subcooled liquid VP: 3.59E-007 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): 0.01164 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.466E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -6.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4702 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6980 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0578 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3453 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): 4.79E-005 Pa (3.59E-007 mm Hg) Log Koa (Koawin est ): 13.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0627 Octanol/air (Koa) model: 6.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1733 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.053E+004 Log Koc: 4.608 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 = 4.189 (BCF = 1.547e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 5.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.946E+005 hours (8108 days) Half-Life from Model Lake : 2.123E+006 hours (8.845E+004 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.00998 5.22 1000 Water 0.799 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 50.9 3.89e+004 0 Persistence Time: 1.23e+004 hr
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