Try beta.chemspider
(4-{4-[(2,4-Dimethoxyphenyl)amino]-2-quinazolinyl}-1-piperazinyl)(2-furyl)methanone
COc1ccc(c(c1)OC)Nc2c3ccccc3nc(n2)N4CCN(CC4)C(=O)c5ccco5
InChI=1S/C25H25N5O4/c1-32-17-9-10-20(22(16-17)33-2)26-23-18-6-3-4-7-19(18)27-25(28-23)30-13-11-29(12-14-30)24(31)21-8-5-15-34-21/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28)
XLZNSUOGLRPMFD-UHFFFAOYSA-N
CSID:4471396, http://www.chemspider.com/Chemical-Structure.4471396.html (accessed 02:03, May 3, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.19 (Adapted Stein & Brown method) Melting Pt (deg C): 268.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-014 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.7881 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -16.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5637 Biowin2 (Non-Linear Model) : 0.3874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6235 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2184 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3219 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): 2.91E-009 Pa (2.18E-011 mm Hg) Log Koa (Koawin est ): 20.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 3.81E+007 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 = 447.4476 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.211 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 : 5.687E+004 Log Koc: 4.755 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 = 2.200 (BCF = 158.5) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 9.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.352E+015 hours (5.635E+013 days) Half-Life from Model Lake : 1.475E+016 hours (6.147E+014 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.22e-007 0.574 1000 Water 4.32 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.996 3.89e+004 0 Persistence Time: 7.91e+003 hr
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