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2-[(Phenylacetyl)sulfanyl]benzoate
O=C(Sc1ccccc1C([O-])=O)Cc2ccccc2
InChI=1S/C15H12O3S/c16-14(10-11-6-2-1-3-7-11)19-13-9-5-4-8-12(13)15(17)18/h1-9H,10H2,(H,17,18)/p-1
ZRXJHCNGZWNATK-UHFFFAOYSA-M
CSID:5294920, http://www.chemspider.com/Chemical-Structure.5294920.html (accessed 14:51, Jul 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.22 (Adapted Stein & Brown method) Melting Pt (deg C): 170.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-006 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): 20.44 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.503E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9775 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6324 (weeks-months) Biowin4 (Primary Survey Model) : 3.3990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2972 Biowin6 (MITI Non-Linear Model): 0.1263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3392 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 12.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.815 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5201 E-12 cm3/molecule-sec Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 351 Log Koc: 2.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.759E+007 hours (1.983E+006 days) Half-Life from Model Lake : 5.192E+008 hours (2.163E+007 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000267 34.1 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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