Try beta.chemspider
{4-[5-(3-Phenylpropyl)-2-thienyl]butoxy}acetic acid
c1ccc(cc1)CCCc2ccc(s2)CCCCOCC(=O)O
InChI=1S/C19H24O3S/c20-19(21)15-22-14-5-4-10-17-12-13-18(23-17)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,14-15H2,(H,20,21)
GJCFOZVWBUJKNH-UHFFFAOYSA-N
CSID:112502, http://www.chemspider.com/Chemical-Structure.112502.html (accessed 01:07, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.69 (Adapted Stein & Brown method) Melting Pt (deg C): 195.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-009 (Modified Grain method) Subcooled liquid VP: 2.24E-007 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): 0.3502 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.497E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -7.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6067 Biowin2 (Non-Linear Model) : 0.2752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6179 (weeks-months) Biowin4 (Primary Survey Model) : 3.5432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0432 Biowin6 (MITI Non-Linear Model): 0.0314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0804 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): 2.99E-005 Pa (2.24E-007 mm Hg) Log Koa (Koawin est ): 13.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.1 Octanol/air (Koa) model: 2.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.784 Mackay model : 0.889 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7898 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.301 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3827 Log Koc: 3.583 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: 5.56 (estimated) Volatilization from Water: Henry LC: 7.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46E+006 hours (6.085E+004 days) Half-Life from Model Lake : 1.593E+007 hours (6.638E+005 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0173 4.6 1000 Water 5.4 900 1000 Soil 55.9 1.8e+003 1000 Sediment 38.7 8.1e+003 0 Persistence Time: 2.64e+003 hr
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