Try beta.chemspider
6-Methyl-2-({[4-(2-methylbenzyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1ccccc1CN2CCN(CC2)CC(=O)Nc3c(c4c(s3)CC(CC4)C)C(=O)N
InChI=1S/C24H32N4O2S/c1-16-7-8-19-20(13-16)31-24(22(19)23(25)30)26-21(29)15-28-11-9-27(10-12-28)14-18-6-4-3-5-17(18)2/h3-6,16H,7-15H2,1-2H3,(H2,25,30)(H,26,29)
KUTIVMCGIRQHEZ-UHFFFAOYSA-N
CSID:12791119, http://www.chemspider.com/Chemical-Structure.12791119.html (accessed 10:45, Apr 26, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.58 (Adapted Stein & Brown method) Melting Pt (deg C): 293.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-016 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 1.776 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 404.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.833E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -16.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7116 Biowin2 (Non-Linear Model) : 0.3590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3829 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4469 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0680 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): 1.13E-010 Pa (8.47E-013 mm Hg) Log Koa (Koawin est ): 20.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+004 Octanol/air (Koa) model: 2.64E+007 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 = 372.5637 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.671 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 : 1.032E+005 Log Koc: 5.014 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 = 1.990 (BCF = 97.64) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 7.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.751E+015 hours (7.294E+013 days) Half-Life from Model Lake : 1.91E+016 hours (7.958E+014 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 2.89e-006 0.689 1000 Water 4.83 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.511 3.89e+004 0 Persistence Time: 7.56e+003 hr
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