Try beta.chemspider
2-(2-Thienylcarbonyl)-1-naphthoic acid
c1ccc2c(c1)ccc(c2C(=O)O)C(=O)c3cccs3
InChI=1S/C16H10O3S/c17-15(13-6-3-9-20-13)12-8-7-10-4-1-2-5-11(10)14(12)16(18)19/h1-9H,(H,18,19)
KHJKUDICESMHQA-UHFFFAOYSA-N
CSID:309242, http://www.chemspider.com/Chemical-Structure.309242.html (accessed 15:48, Jul 4, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.97 (Adapted Stein & Brown method) Melting Pt (deg C): 195.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-009 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 11.14 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -10.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.7250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6407 (weeks-months) Biowin4 (Primary Survey Model) : 3.4260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.2201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1491 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): 2.95E-005 Pa (2.21E-007 mm Hg) Log Koa (Koawin est ): 13.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 13.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.786 Mackay model : 0.891 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4629 E-12 cm3/molecule-sec Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.534 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 592.1 Log Koc: 2.772 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 = 0.500 (BCF = 3.162) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.752E+008 hours (1.98E+007 days) Half-Life from Model Lake : 5.184E+009 hours (2.16E+008 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 9.46e-005 19.1 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight