Try beta.chemspider
N-(4-Methyl-2-pyridinyl)thieno[3,2-b][1]benzothiophene-2-carboxamide
Cc1ccnc(c1)NC(=O)c2cc3c(s2)c4ccccc4s3
InChI=1S/C17H12N2OS2/c1-10-6-7-18-15(8-10)19-17(20)14-9-13-16(22-14)11-4-2-3-5-12(11)21-13/h2-9H,1H3,(H,18,19,20)
WAMDKAQKZAAPOR-UHFFFAOYSA-N
CSID:810843, http://www.chemspider.com/Chemical-Structure.810843.html (accessed 15:25, Jun 16, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.68 (Adapted Stein & Brown method) Melting Pt (deg C): 228.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-011 (Modified Grain method) Subcooled liquid VP: 3.6E-009 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): 0.06163 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.614E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -13.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7033 Biowin2 (Non-Linear Model) : 0.5081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1390 (months ) Biowin4 (Primary Survey Model) : 3.4978 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0527 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2259 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): 4.8E-007 Pa (3.6E-009 mm Hg) Log Koa (Koawin est ): 17.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25 Octanol/air (Koa) model: 1.69E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7683 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.176E+004 Log Koc: 4.338 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 = 2.948 (BCF = 886.4) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.408E+011 hours (2.253E+010 days) Half-Life from Model Lake : 5.9E+012 hours (2.458E+011 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 3.06e-006 7.6 1000 Water 7.05 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 3.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight