Try beta.chemspider
3-[(Benzylsulfanyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)-1-benzofuran-2-carboxamide
c1ccc(cc1)CSCc2c3ccccc3oc2C(=O)Nc4ccc5c(c4)CCC5
InChI=1S/C26H23NO2S/c28-26(27-21-14-13-19-9-6-10-20(19)15-21)25-23(22-11-4-5-12-24(22)29-25)17-30-16-18-7-2-1-3-8-18/h1-5,7-8,11-15H,6,9-10,16-17H2,(H,27,28)
OVGCKRSTXNYZOI-UHFFFAOYSA-N
CSID:1586561, http://www.chemspider.com/Chemical-Structure.1586561.html (accessed 20:04, Apr 24, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.58 (Adapted Stein & Brown method) Melting Pt (deg C): 261.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 5.27E-011 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): 0.008859 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.292E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -10.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8889 Biowin2 (Non-Linear Model) : 0.8357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months) Biowin4 (Primary Survey Model) : 3.4614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3512 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9678 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): 7.03E-009 Pa (5.27E-011 mm Hg) Log Koa (Koawin est ): 16.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 427 Octanol/air (Koa) model: 1.63E+004 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 = 231.0593 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs 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 : 8.684E+006 Log Koc: 6.939 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 = 4.218 (BCF = 1.652e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 9.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+009 hours (5.488E+007 days) Half-Life from Model Lake : 1.437E+010 hours (5.987E+008 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.012 0.834 1000 Water 2.8 900 1000 Soil 33.3 1.8e+003 1000 Sediment 63.9 8.1e+003 0 Persistence Time: 2.89e+003 hr
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