Try beta.chemspider
Methyl 5-(4-methylphenyl)-2-thiophenecarboxylate
Cc1ccc(cc1)c2ccc(s2)C(=O)OC
InChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3
CMVNPQABPHBXIY-UHFFFAOYSA-N
CSID:2040860, http://www.chemspider.com/Chemical-Structure.2040860.html (accessed 17:56, Jul 27, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.43 (Adapted Stein & Brown method) Melting Pt (deg C): 115.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000122 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): 12.28 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.883E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -4.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8658 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7512 (weeks ) Biowin4 (Primary Survey Model) : 3.6730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4560 Biowin6 (MITI Non-Linear Model): 0.3347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0160 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): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 8.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 3.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.00273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8250 E-12 cm3/molecule-sec Half-Life = 1.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2572 Log Koc: 3.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.349 (BCF = 223.3) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.6E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 559.3 hours (23.3 days) Half-Life from Model Lake : 6229 hours (259.5 days) Removal In Wastewater Treatment: Total removal: 28.32 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.95 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.74 26.1 1000 Water 23.1 360 1000 Soil 72.5 720 1000 Sediment 2.69 3.24e+003 0 Persistence Time: 497 hr
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