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2-Methyl-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
Cc1ccc(cc1)C(=O)c2c3c(sc2NC(=O)c4ccccc4C)CCCC3
InChI=1S/C24H23NO2S/c1-15-11-13-17(14-12-15)22(26)21-19-9-5-6-10-20(19)28-24(21)25-23(27)18-8-4-3-7-16(18)2/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3,(H,25,27)
GNGCFOFEYYXNQV-UHFFFAOYSA-N
CSID:2386897, http://www.chemspider.com/Chemical-Structure.2386897.html (accessed 10:35, Apr 29, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.63 (Adapted Stein & Brown method) Melting Pt (deg C): 249.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-013 (Modified Grain method) Subcooled liquid VP: 2.65E-010 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): 0.00632 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.842E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -10.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.8833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9623 (months ) Biowin4 (Primary Survey Model) : 3.1949 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1256 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1143 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): 3.53E-008 Pa (2.65E-010 mm Hg) Log Koa (Koawin est ): 17.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.9 Octanol/air (Koa) model: 1.17E+005 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 = 182.1523 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 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 : 3.972E+004 Log Koc: 4.599 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 = 3.645 (BCF = 4411) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.187E+009 hours (1.744E+008 days) Half-Life from Model Lake : 4.567E+010 hours (1.903E+009 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00281 1.41 1000 Water 1.48 1.44e+003 1000 Soil 41.5 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 5.63e+003 hr
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