Try beta.chemspider
(4-{[4-Amino-6-(3,4-dihydro-1(2H)-quinolinyl)-1,3,5-triazin-2-yl]methyl}-1-piperazinyl)(2-furyl)methanone
c1ccc2c(c1)CCCN2c3nc(nc(n3)N)CN4CCN(CC4)C(=O)c5ccco5
InChI=1S/C22H25N7O2/c23-21-24-19(15-27-10-12-28(13-11-27)20(30)18-8-4-14-31-18)25-22(26-21)29-9-3-6-16-5-1-2-7-17(16)29/h1-2,4-5,7-8,14H,3,6,9-13,15H2,(H2,23,24,25,26)
XCWKJQUSTJFJCP-UHFFFAOYSA-N
CSID:1055521, http://www.chemspider.com/Chemical-Structure.1055521.html (accessed 07:00, May 29, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.68 (Adapted Stein & Brown method) Melting Pt (deg C): 256.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-010 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): 33.06 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.452 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 : 1.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.992E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -17.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1779 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2527 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6375 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5553 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7548 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 19.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 4.8E+006 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 = 333.7205 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.077 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.641E+005 Log Koc: 5.215 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 = 0.644 (BCF = 4.406) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 1.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.625E+015 hours (2.76E+014 days) Half-Life from Model Lake : 7.227E+016 hours (3.011E+015 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.09e-008 0.769 1000 Water 19.2 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 3.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight