Try beta.chemspider
4-{[(2,4-Dichlorophenyl)sulfanyl]methyl}benzoic acid
c1cc(ccc1CSc2ccc(cc2Cl)Cl)C(=O)O
InChI=1S/C14H10Cl2O2S/c15-11-5-6-13(12(16)7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
UMGRGMQGKFDFKY-UHFFFAOYSA-N
CSID:1846127, http://www.chemspider.com/Chemical-Structure.1846127.html (accessed 15:55, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.34 (Adapted Stein & Brown method) Melting Pt (deg C): 176.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.2181 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065233 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 : 1.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.744E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -8.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4105 Biowin2 (Non-Linear Model) : 0.0453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1817 (months ) Biowin4 (Primary Survey Model) : 3.0729 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1715 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3782 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 13.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 12.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6708 E-12 cm3/molecule-sec Half-Life = 1.002 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4885 Log Koc: 3.689 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 = 0.750 (BCF = 5.623) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 1.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.401E+006 hours (3.084E+005 days) Half-Life from Model Lake : 8.074E+007 hours (3.364E+006 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.000872 24 1000 Water 4.18 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 4.23e+003 hr
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