Try beta.chemspider
1-(3,4-Dihydro-1(2H)-quinolinyl)-1-oxo-2-propanyl 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylate
CC(C(=O)N1CCCc2c1cccc2)OC(=O)c3c(c4ccccc4o3)CSC5CCCCC5
InChI=1S/C28H31NO4S/c1-19(27(30)29-17-9-11-20-10-5-7-15-24(20)29)32-28(31)26-23(18-34-21-12-3-2-4-13-21)22-14-6-8-16-25(22)33-26/h5-8,10,14-16,19,21H,2-4,9,11-13,17-18H2,1H3
DDEAVPAEIANBEW-UHFFFAOYSA-N
CSID:4384501, http://www.chemspider.com/Chemical-Structure.4384501.html (accessed 06:17, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.50 (Adapted Stein & Brown method) Melting Pt (deg C): 260.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.35E-011 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): 0.001116 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.517E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -10.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9592 Biowin2 (Non-Linear Model) : 0.9727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1548 (months ) Biowin4 (Primary Survey Model) : 3.5245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1838 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4986 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): 8.47E-009 Pa (6.35E-011 mm Hg) Log Koa (Koawin est ): 17.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 7.43E+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 = 104.4303 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.729E+006 Log Koc: 6.436 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.665 (BCF = 4.624e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 7.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+009 hours (7.071E+007 days) Half-Life from Model Lake : 1.851E+010 hours (7.714E+008 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0145 2.46 1000 Water 1.47 1.44e+003 1000 Soil 35.9 2.88e+003 1000 Sediment 62.7 1.3e+004 0 Persistence Time: 5.09e+003 hr
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