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4,4'-Dimethyl-3,3'-bithiophene-2,2'-dicarboxylic acid
Cc1csc(c1c2c(csc2C(=O)O)C)C(=O)O
InChI=1S/C12H10O4S2/c1-5-3-17-9(11(13)14)7(5)8-6(2)4-18-10(8)12(15)16/h3-4H,1-2H3,(H,13,14)(H,15,16)
TWRLDKWJQCGUHJ-UHFFFAOYSA-N
CSID:788768, http://www.chemspider.com/Chemical-Structure.788768.html (accessed 12:14, Jun 10, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.24 (Adapted Stein & Brown method) Melting Pt (deg C): 205.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 3.612 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.722E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -11.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0762 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6013 (weeks-months) Biowin4 (Primary Survey Model) : 3.3188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7255 Biowin6 (MITI Non-Linear Model): 0.5299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4328 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): 9.13E-006 Pa (6.85E-008 mm Hg) Log Koa (Koawin est ): 15.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 1.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4740 E-12 cm3/molecule-sec Half-Life = 0.739 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2264 Log Koc: 3.355 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: 4.25 (estimated) Volatilization from Water: Henry LC: 6.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+010 hours (6.809E+008 days) Half-Life from Model Lake : 1.783E+011 hours (7.428E+009 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 7.89e-006 17.7 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.93e+003 hr
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