Try beta.chemspider
2,2'-[(1,4-Dioxo-1,4-butanediyl)diimino]bis(4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid)
C1CCc2c(c(c(s2)NC(=O)CCC(=O)Nc3c(c4c(s3)CCCC4)C(=O)O)C(=O)O)C1
InChI=1S/C22H24N2O6S2/c25-15(23-19-17(21(27)28)11-5-1-3-7-13(11)31-19)9-10-16(26)24-20-18(22(29)30)12-6-2-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
RABYUUSRLOJKDL-UHFFFAOYSA-N
CSID:1412764, http://www.chemspider.com/Chemical-Structure.1412764.html (accessed 23:14, Jul 1, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.46 (Adapted Stein & Brown method) Melting Pt (deg C): 348.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-019 (Modified Grain method) Subcooled liquid VP: 5.59E-016 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): 0.03736 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.897E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -20.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5134 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9139 (months ) Biowin4 (Primary Survey Model) : 3.3124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2565 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6837 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): 7.45E-014 Pa (5.59E-016 mm Hg) Log Koa (Koawin est ): 25.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+007 Octanol/air (Koa) model: 7.94E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8027 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.291E+004 Log Koc: 4.633 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: 5.19 (estimated) Volatilization from Water: Henry LC: 1.17E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+019 hours (4.552E+017 days) Half-Life from Model Lake : 1.192E+020 hours (4.966E+018 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 2.12e-006 1.68 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
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