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3-(4-Quinazolinylamino)phenyl 2-thiophenecarboxylate
c1ccc2c(c1)c(ncn2)Nc3cccc(c3)OC(=O)c4cccs4
InChI=1S/C19H13N3O2S/c23-19(17-9-4-10-25-17)24-14-6-3-5-13(11-14)22-18-15-7-1-2-8-16(15)20-12-21-18/h1-12H,(H,20,21,22)
DJGZEJHCLVHBOA-UHFFFAOYSA-N
CSID:638540, http://www.chemspider.com/Chemical-Structure.638540.html (accessed 03:33, May 8, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.76 (Adapted Stein & Brown method) Melting Pt (deg C): 213.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method) Subcooled liquid VP: 2.48E-008 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): 1.378 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5226 Biowin2 (Non-Linear Model) : 0.5617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4367 (weeks-months) Biowin4 (Primary Survey Model) : 3.4671 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0367 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4150 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): 3.31E-006 Pa (2.48E-008 mm Hg) Log Koa (Koawin est ): 15.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.907 Octanol/air (Koa) model: 1.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.1592 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.830 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.285E+004 Log Koc: 4.109 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.889E-001 L/mol-sec Kb Half-Life at pH 8: 27.770 days Kb Half-Life at pH 7: 277.704 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.608 (BCF = 405.4) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 7.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+010 hours (6.324E+008 days) Half-Life from Model Lake : 1.656E+011 hours (6.899E+009 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 2.59e-005 0.828 1000 Water 10.5 900 1000 Soil 84.6 1.8e+003 1000 Sediment 4.96 8.1e+003 0 Persistence Time: 1.94e+003 hr
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