Try beta.chemspider
4'-Cyano-4-biphenylyl [(4-chlorophenyl)sulfanyl]acetate
c1cc(ccc1C#N)c2ccc(cc2)OC(=O)CSc3ccc(cc3)Cl
InChI=1S/C21H14ClNO2S/c22-18-7-11-20(12-8-18)26-14-21(24)25-19-9-5-17(6-10-19)16-3-1-15(13-23)2-4-16/h1-12H,14H2
YQGNCPQQXOZNGX-UHFFFAOYSA-N
CSID:4345079, http://www.chemspider.com/Chemical-Structure.4345079.html (accessed 16:36, Jul 7, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.01 (Adapted Stein & Brown method) Melting Pt (deg C): 218.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-008 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): 0.06507 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.644E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -8.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8655 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2110 (months ) Biowin4 (Primary Survey Model) : 3.2981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1516 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5135 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 13.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 16.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3600 E-12 cm3/molecule-sec Half-Life = 1.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.353 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.045E+005 Log Koc: 5.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.666E+001 L/mol-sec Kb Half-Life at pH 8: 11.553 hours Kb Half-Life at pH 7: 4.814 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.386 (BCF = 2433) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 7.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.501E+007 hours (6.256E+005 days) Half-Life from Model Lake : 1.638E+008 hours (6.825E+006 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0277 30.7 1000 Water 4.99 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 29.4 1.3e+004 0 Persistence Time: 3.81e+003 hr
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