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N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methyl-4-piperidinyl)ethoxy]-4-quinazolinamine
CN1CCC(CC1)CCOc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br
InChI=1S/C23H26BrFN4O2/c1-29-8-5-15(6-9-29)7-10-31-22-13-20-17(12-21(22)30-2)23(27-14-26-20)28-19-4-3-16(24)11-18(19)25/h3-4,11-15H,5-10H2,1-2H3,(H,26,27,28)
OORQGKRPXSYBAR-UHFFFAOYSA-N
CSID:4486215, http://www.chemspider.com/Chemical-Structure.4486215.html (accessed 06:14, Jun 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.40 (Adapted Stein & Brown method) Melting Pt (deg C): 235.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 0.2149 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.415E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -14.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5810 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0687 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7595 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1714 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2809 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): 2.01E-007 Pa (1.51E-009 mm Hg) Log Koa (Koawin est ): 19.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.9 Octanol/air (Koa) model: 1.77E+007 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 = 321.1055 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.983 Min 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 : 1.636E+005 Log Koc: 5.214 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 = 3.446 (BCF = 2795) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 8.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+013 hours (6.622E+011 days) Half-Life from Model Lake : 1.734E+014 hours (7.224E+012 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 9.62e-008 0.799 1000 Water 2.2 4.32e+003 1000 Soil 73.9 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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