Try beta.chemspider
4-(1-Azepanyl)-N,N-diphenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine
c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)N4CCCCC4)N5CCCCCC5
InChI=1S/C26H32N6/c1-2-11-19-30(18-10-1)24-27-25(31-20-12-5-13-21-31)29-26(28-24)32(22-14-6-3-7-15-22)23-16-8-4-9-17-23/h3-4,6-9,14-17H,1-2,5,10-13,18-21H2
FUXCTSHAGFPLQB-UHFFFAOYSA-N
CSID:4359817, http://www.chemspider.com/Chemical-Structure.4359817.html (accessed 06:10, Jun 1, 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) = 9.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.27 (Adapted Stein & Brown method) Melting Pt (deg C): 238.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 4.191e-005 log Kow used: 9.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.105E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.00 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1934 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2858 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3177 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4014 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3048 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 16.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 3.9E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.6274 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs 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 : 1.102E+007 Log Koc: 7.042 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 = 1.751 (BCF = 56.31) log Kow used: 9.00 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.871E+005 hours (3.279E+004 days) Half-Life from Model Lake : 8.586E+006 hours (3.578E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00427 1.02 1000 Water 0.743 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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