Try beta.chemspider
2-{[(6,7-Dimethyl-1-benzofuran-3-yl)acetyl]amino}-N-(3-ethoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCOCCCNC(=O)c1c2c(sc1NC(=O)Cc3coc4c3ccc(c4C)C)CCCC2
InChI=1S/C26H32N2O4S/c1-4-31-13-7-12-27-25(30)23-20-8-5-6-9-21(20)33-26(23)28-22(29)14-18-15-32-24-17(3)16(2)10-11-19(18)24/h10-11,15H,4-9,12-14H2,1-3H3,(H,27,30)(H,28,29)
ROOZQKJTNRDXJC-UHFFFAOYSA-N
CSID:11955841, http://www.chemspider.com/Chemical-Structure.11955841.html (accessed 18:22, Jun 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.47 (Adapted Stein & Brown method) Melting Pt (deg C): 306.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-016 (Modified Grain method) Subcooled liquid VP: 1.62E-013 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): 0.006341 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -13.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8707 Biowin2 (Non-Linear Model) : 0.7673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6723 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2492 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1678 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): 2.16E-011 Pa (1.62E-013 mm Hg) Log Koa (Koawin est ): 19.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+005 Octanol/air (Koa) model: 7.13E+006 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 = 400.9846 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.206 Min 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 : 8.892E+004 Log Koc: 4.949 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 = 4.036 (BCF = 1.087e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+012 hours (4.438E+010 days) Half-Life from Model Lake : 1.162E+013 hours (4.841E+011 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00265 0.64 1000 Water 1.32 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 50.8 3.89e+004 0 Persistence Time: 9.82e+003 hr
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