Try beta.chemspider
3-{4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}propanoic acid
O=S(=O)(c1ccc(Cl)cc1)C3(c2cc(F)ccc2F)CCC(CC3)CCC(=O)O
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
XCGJIFAKUZNNOR-UHFFFAOYSA-N
CSID:7979193, http://www.chemspider.com/Chemical-Structure.7979193.html (accessed 02:27, Apr 25, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.15 (Adapted Stein & Brown method) Melting Pt (deg C): 229.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method) Subcooled liquid VP: 3.11E-009 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): 0.05443 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56326 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 : 2.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -10.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3770 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3524 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0681 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7703 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): 4.15E-007 Pa (3.11E-009 mm Hg) Log Koa (Koawin est ): 15.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23 Octanol/air (Koa) model: 1.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1665 E-12 cm3/molecule-sec Half-Life = 0.755 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.372E+005 Log Koc: 5.137 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: 5.71 (estimated) Volatilization from Water: Henry LC: 2.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.092E+008 hours (2.122E+007 days) Half-Life from Model Lake : 5.554E+009 hours (2.314E+008 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.00117 18.1 1000 Water 1.61 4.32e+003 1000 Soil 65.9 8.64e+003 1000 Sediment 32.5 3.89e+004 0 Persistence Time: 1.19e+004 hr
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