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Ethyl 4-({[(8-ethyl-2-phenyl-4-quinazolinyl)sulfanyl]acetyl}amino)benzoate
CCc1cccc2c1nc(nc2SCC(=O)Nc3ccc(cc3)C(=O)OCC)c4ccccc4
InChI=1S/C27H25N3O3S/c1-3-18-11-8-12-22-24(18)29-25(19-9-6-5-7-10-19)30-26(22)34-17-23(31)28-21-15-13-20(14-16-21)27(32)33-4-2/h5-16H,3-4,17H2,1-2H3,(H,28,31)
OJXHMVFJSYDLNR-UHFFFAOYSA-N
CSID:2388210, http://www.chemspider.com/Chemical-Structure.2388210.html (accessed 21:35, May 5, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.54 (Adapted Stein & Brown method) Melting Pt (deg C): 300.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-016 (Modified Grain method) Subcooled liquid VP: 3.6E-013 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): 0.00879 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035779 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -14.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0901 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1902 (months ) Biowin4 (Primary Survey Model) : 3.5381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0779 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7159 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): 4.8E-011 Pa (3.6E-013 mm Hg) Log Koa (Koawin est ): 20.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+004 Octanol/air (Koa) model: 2.1E+008 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 = 23.3421 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.499 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.795E+005 Log Koc: 5.579 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.892 (BCF = 7791) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 2.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.89E+013 hours (2.038E+012 days) Half-Life from Model Lake : 5.335E+014 hours (2.223E+013 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.000383 11 1000 Water 2.5 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 5.15e+003 hr
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