Try beta.chemspider
N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide
Cc1ccc(o1)c2cc(c3ccccc3n2)C(=O)Nc4c(c5c(s4)CC(CC5)C)C(=O)N
InChI=1S/C25H23N3O3S/c1-13-7-9-16-21(11-13)32-25(22(16)23(26)29)28-24(30)17-12-19(20-10-8-14(2)31-20)27-18-6-4-3-5-15(17)18/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H2,26,29)(H,28,30)
QRDDBWUURCHYTM-UHFFFAOYSA-N
CSID:2204518, http://www.chemspider.com/Chemical-Structure.2204518.html (accessed 04:56, Jul 6, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.80 (Adapted Stein & Brown method) Melting Pt (deg C): 314.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-017 (Modified Grain method) Subcooled liquid VP: 5.56E-014 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): 0.1209 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 115.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -13.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0104 Biowin2 (Non-Linear Model) : 0.9335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0313 (months ) Biowin4 (Primary Survey Model) : 3.5473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1891 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7396 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): 7.41E-012 Pa (5.56E-014 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+005 Octanol/air (Koa) model: 4.79E+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 = 223.5437 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.163E+006 Log Koc: 6.500 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 = 3.014 (BCF = 1032) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 8.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.493E+012 hours (6.219E+010 days) Half-Life from Model Lake : 1.628E+013 hours (6.784E+011 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.017 0.873 1000 Water 9.6 1.44e+003 1000 Soil 70.7 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 2.16e+003 hr
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