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2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl 4-{[(4-chlorophenyl)sulfanyl]methyl}benzoate
c1ccc2c(c1)CCCN2C(=O)COC(=O)c3ccc(cc3)CSc4ccc(cc4)Cl
InChI=1S/C25H22ClNO3S/c26-21-11-13-22(14-12-21)31-17-18-7-9-20(10-8-18)25(29)30-16-24(28)27-15-3-5-19-4-1-2-6-23(19)27/h1-2,4,6-14H,3,5,15-17H2
UWVMTPAYRMGLJM-UHFFFAOYSA-N
CSID:1763212, http://www.chemspider.com/Chemical-Structure.1763212.html (accessed 00:20, Jul 7, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.21 (Adapted Stein & Brown method) Melting Pt (deg C): 247.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.006016 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.226E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -10.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.8725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0049 (months ) Biowin4 (Primary Survey Model) : 3.3962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0798 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4505 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): 4.35E-008 Pa (3.26E-010 mm Hg) Log Koa (Koawin est ): 17.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69 Octanol/air (Koa) model: 2.52E+004 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 = 36.0418 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.561 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 : 4.262E+005 Log Koc: 5.630 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.366E-001 L/mol-sec Kb Half-Life at pH 8: 58.706 days Kb Half-Life at pH 7: 1.607 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.152 (BCF = 1.42e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 4.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+009 hours (1.092E+008 days) Half-Life from Model Lake : 2.859E+010 hours (1.191E+009 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.00477 7.12 1000 Water 1.86 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 52.4 1.3e+004 0 Persistence Time: 5.52e+003 hr
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