Try beta.chemspider
({4-Phenyl-1-[4-(2-quinolinylmethoxy)phenyl]butyl}sulfanyl)acetic acid
c1ccc(cc1)CCCC(c2ccc(cc2)OCc3ccc4ccccc4n3)SCC(=O)O
InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
JOIXGLLMSDPZDN-UHFFFAOYSA-N
CSID:110828, http://www.chemspider.com/Chemical-Structure.110828.html (accessed 22:30, Apr 23, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.51 (Adapted Stein & Brown method) Melting Pt (deg C): 269.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-014 (Modified Grain method) Subcooled liquid VP: 2.02E-011 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): 0.004022 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042017 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 : 5.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.228E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -14.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9171 Biowin2 (Non-Linear Model) : 0.8555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 3.5866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1224 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0305 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): 2.69E-009 Pa (2.02E-011 mm Hg) Log Koa (Koawin est ): 21.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 9.4E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.5153 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.711E+006 Log Koc: 6.827 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 = 1.750 (BCF = 56.23) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 5.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.302E+013 hours (9.593E+011 days) Half-Life from Model Lake : 2.512E+014 hours (1.046E+013 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 1.54e-005 2.69 1000 Water 1.82 900 1000 Soil 41.3 1.8e+003 1000 Sediment 56.9 8.1e+003 0 Persistence Time: 3.98e+003 hr
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