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4-(1-Piperidinylcarbonothioyl)phenyl phenylacetate
c1ccc(cc1)CC(=O)Oc2ccc(cc2)C(=S)N3CCCCC3
InChI=1S/C20H21NO2S/c22-19(15-16-7-3-1-4-8-16)23-18-11-9-17(10-12-18)20(24)21-13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-15H2
DYSJHHVVOMYSLX-UHFFFAOYSA-N
CSID:695465, http://www.chemspider.com/Chemical-Structure.695465.html (accessed 19:32, May 20, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.02 (Adapted Stein & Brown method) Melting Pt (deg C): 182.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 4.64E-007 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): 3.795 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -7.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1530 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4822 (weeks-months) Biowin4 (Primary Survey Model) : 3.7287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2895 Biowin6 (MITI Non-Linear Model): 0.1415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9225 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): 6.19E-005 Pa (4.64E-007 mm Hg) Log Koa (Koawin est ): 12.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0485 Octanol/air (Koa) model: 0.333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.2862 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.306 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.577E+004 Log Koc: 4.198 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.422E+000 L/mol-sec Kb Half-Life at pH 8: 5.643 days Kb Half-Life at pH 7: 56.426 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.163 (BCF = 1455) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.708E+005 hours (2.378E+004 days) Half-Life from Model Lake : 6.227E+006 hours (2.594E+005 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0253 2.61 1000 Water 9.09 900 1000 Soil 69.2 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 1.92e+003 hr
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