Try beta.chemspider
N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(3-methylphenyl)-4-quinolinecarboxamide
Cc1cccc(c1)c2cc(c3ccccc3n2)C(=O)Nc4c(c5c(s4)CCCCCC5)C(=O)N
InChI=1S/C28H27N3O2S/c1-17-9-8-10-18(15-17)23-16-21(19-11-6-7-13-22(19)30-23)27(33)31-28-25(26(29)32)20-12-4-2-3-5-14-24(20)34-28/h6-11,13,15-16H,2-5,12,14H2,1H3,(H2,29,32)(H,31,33)
BSQLKNDVLCQTMA-UHFFFAOYSA-N
CSID:1380953, http://www.chemspider.com/Chemical-Structure.1380953.html (accessed 15:55, Apr 23, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 759.97 (Adapted Stein & Brown method) Melting Pt (deg C): 334.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-018 (Modified Grain method) Subcooled liquid VP: 4.03E-015 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): 0.002241 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.474E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -15.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1083 Biowin2 (Non-Linear Model) : 0.9694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8284 (months ) Biowin4 (Primary Survey Model) : 3.3755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3487 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2539 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): 5.37E-013 Pa (4.03E-015 mm Hg) Log Koa (Koawin est ): 22.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+006 Octanol/air (Koa) model: 3.6E+009 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 = 194.4154 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 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 : 1.675E+006 Log Koc: 6.224 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 = 4.438 (BCF = 2.741e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 7.81E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+014 hours (6.769E+012 days) Half-Life from Model Lake : 1.772E+015 hours (7.384E+013 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.00605 1.32 1000 Water 1.6 1.44e+003 1000 Soil 38.7 2.88e+003 1000 Sediment 59.7 1.3e+004 0 Persistence Time: 5.18e+003 hr
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