Try beta.chemspider
2-{4-[4-(7-Methoxy-1-naphthyl)-1-piperazinyl]butyl}-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC4=C3C=C(C=C4)OC
InChI=1S/C23H29N5O3/c1-25-22(29)17-24-28(23(25)30)11-4-3-10-26-12-14-27(15-13-26)21-7-5-6-18-8-9-19(31-2)16-20(18)21/h5-9,16-17H,3-4,10-15H2,1-2H3
GKTQBPYMIGXPKG-UHFFFAOYSA-N
CSID:8500448, http://www.chemspider.com/Chemical-Structure.8500448.html (accessed 06:33, May 13, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.11 (Adapted Stein & Brown method) Melting Pt (deg C): 272.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-014 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 8.853 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.611E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -14.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2673 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6955 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7378 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1831 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2040 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): 1.8E-009 Pa (1.35E-011 mm Hg) Log Koa (Koawin est ): 17.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+003 Octanol/air (Koa) model: 9.02E+004 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 = 331.7986 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.210 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.436E+005 Log Koc: 5.387 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 = 1.457 (BCF = 28.66) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 4.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.869E+013 hours (1.195E+012 days) Half-Life from Model Lake : 3.13E+014 hours (1.304E+013 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 1.23e-005 0.774 1000 Water 8.45 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 0.146 3.89e+004 0 Persistence Time: 5.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight