Try beta.chemspider
(8-Methylbenzo[b]naphtho[2,3-d]thiophen-7-yl)acetic acid
Cc1ccc2cc3c4ccccc4sc3cc2c1CC(=O)O
InChI=1S/C19H14O2S/c1-11-6-7-12-8-16-13-4-2-3-5-17(13)22-18(16)9-15(12)14(11)10-19(20)21/h2-9H,10H2,1H3,(H,20,21)
DAOWWCXRVAOWKO-UHFFFAOYSA-N
CSID:203602, http://www.chemspider.com/Chemical-Structure.203602.html (accessed 00:06, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.46 (Adapted Stein & Brown method) Melting Pt (deg C): 210.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-010 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.04822 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05838 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 : 9.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.985E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -9.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7837 Biowin2 (Non-Linear Model) : 0.6119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7370 (weeks-months) Biowin4 (Primary Survey Model) : 3.6542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0333 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2341 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): 4.49E-006 Pa (3.37E-008 mm Hg) Log Koa (Koawin est ): 14.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.668 Octanol/air (Koa) model: 175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3694 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.349E+004 Log Koc: 4.525 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: 5.45 (estimated) Volatilization from Water: Henry LC: 9.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.06E+008 hours (4.416E+006 days) Half-Life from Model Lake : 1.156E+009 hours (4.817E+007 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.00177 2.1 1000 Water 5.79 900 1000 Soil 60.6 1.8e+003 1000 Sediment 33.6 8.1e+003 0 Persistence Time: 2.65e+003 hr
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