Try beta.chemspider
2-(3-Pyridinyl)-4-[4-(2-pyrimidinyl)-1-piperazinyl]quinazoline
c1ccc2c(c1)c(nc(n2)c3cccnc3)N4CCN(CC4)c5ncccn5
InChI=1S/C21H19N7/c1-2-7-18-17(6-1)20(26-19(25-18)16-5-3-8-22-15-16)27-11-13-28(14-12-27)21-23-9-4-10-24-21/h1-10,15H,11-14H2
YMUHZMWYYKTEDD-UHFFFAOYSA-N
CSID:3983025, http://www.chemspider.com/Chemical-Structure.3983025.html (accessed 00:11, Jul 6, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.04 (Adapted Stein & Brown method) Melting Pt (deg C): 235.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-012 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 5.904 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.817E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -13.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0066 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6590 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7200 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4208 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2023 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 17.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 2.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3909 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 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 : 6.323E+004 Log Koc: 4.801 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 = 1.917 (BCF = 82.68) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 5.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.888E+012 hours (7.867E+010 days) Half-Life from Model Lake : 2.06E+013 hours (8.582E+011 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 9.87e-007 3.01 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
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