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Ethyl 4-[6-bromo-4-(2-chlorophenyl)-2-quinazolinyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)c2nc3ccc(cc3c(n2)c4ccccc4Cl)Br
InChI=1S/C21H20BrClN4O2/c1-2-29-21(28)27-11-9-26(10-12-27)20-24-18-8-7-14(22)13-16(18)19(25-20)15-5-3-4-6-17(15)23/h3-8,13H,2,9-12H2,1H3
LVYBXBFFWVZNNF-UHFFFAOYSA-N
CSID:2956938, http://www.chemspider.com/Chemical-Structure.2956938.html (accessed 14:56, May 21, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.95 (Adapted Stein & Brown method) Melting Pt (deg C): 240.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-012 (Modified Grain method) Subcooled liquid VP: 8.57E-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): 0.01029 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.458E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -10.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1026 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5037 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7481 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4724 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8427 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): 1.14E-007 Pa (8.57E-010 mm Hg) Log Koa (Koawin est ): 16.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.3 Octanol/air (Koa) model: 5.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4020 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.317 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 : 4.113E+005 Log Koc: 5.614 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.806 (BCF = 6392) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 7.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.742E+009 hours (7.259E+007 days) Half-Life from Model Lake : 1.901E+010 hours (7.919E+008 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00125 4.63 1000 Water 1.41 4.32e+003 1000 Soil 62.6 8.64e+003 1000 Sediment 36 3.89e+004 0 Persistence Time: 1.22e+004 hr
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