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6-(1-{4-[2-(4-Methoxyphenoxy)ethyl]-1-piperazinyl}ethyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine
CC(c1nc(nc(n1)N(C)C)N)N2CCN(CC2)CCOc3ccc(cc3)OC
InChI=1S/C20H31N7O2/c1-15(18-22-19(21)24-20(23-18)25(2)3)27-11-9-26(10-12-27)13-14-29-17-7-5-16(28-4)6-8-17/h5-8,15H,9-14H2,1-4H3,(H2,21,22,23,24)
HQBIZEWQFHTJFP-UHFFFAOYSA-N
CSID:11141535, http://www.chemspider.com/Chemical-Structure.11141535.html (accessed 00:30, Jun 16, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.21 (Adapted Stein & Brown method) Melting Pt (deg C): 222.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-011 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 614.3 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 472.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.263E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -16.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0198 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0504 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3928 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1848 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4835 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): 1.06E-006 Pa (7.95E-009 mm Hg) Log Koa (Koawin est ): 18.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 3.39E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.7997 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.72E+004 Log Koc: 4.235 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 = 0.509 (BCF = 3.232) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.781E+014 hours (2.826E+013 days) Half-Life from Model Lake : 7.398E+015 hours (3.082E+014 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 1.3e-009 1.02 1000 Water 23.6 4.32e+003 1000 Soil 76.3 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.98e+003 hr
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