Try beta.chemspider
N-(3-Carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)-4-quinolinecarboxamide
CCC1CCc2c(sc(c2C(=O)N)NC(=O)c3cc(nc4c3cccc4)c5cccc(c5)C)C1
InChI=1S/C28H27N3O2S/c1-3-17-11-12-20-24(14-17)34-28(25(20)26(29)32)31-27(33)21-15-23(18-8-6-7-16(2)13-18)30-22-10-5-4-9-19(21)22/h4-10,13,15,17H,3,11-12,14H2,1-2H3,(H2,29,32)(H,31,33)
NCGJUHYOUOXMOC-UHFFFAOYSA-N
CSID:4406930, http://www.chemspider.com/Chemical-Structure.4406930.html (accessed 11:46, Apr 25, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.55 (Adapted Stein & Brown method) Melting Pt (deg C): 329.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-018 (Modified Grain method) Subcooled liquid VP: 7.72E-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): 0.009382 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.838E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -13.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9989 Biowin2 (Non-Linear Model) : 0.9089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9781 (months ) Biowin4 (Primary Survey Model) : 3.5125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1948 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9045 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): 1.03E-012 Pa (7.72E-015 mm Hg) Log Koa (Koawin est ): 19.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+006 Octanol/air (Koa) model: 4.75E+006 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 = 147.9613 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.867 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 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 : 1.127E+007 Log Koc: 7.052 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 = 3.877 (BCF = 7539) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 1.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+012 hours (4.806E+010 days) Half-Life from Model Lake : 1.258E+013 hours (5.243E+011 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.014 1.17 1000 Water 3.19 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 57.8 1.3e+004 0 Persistence Time: 3.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight