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[3-Amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl](3,4-dimethoxyphenyl)methanone
COc1ccc(cc1)c2ccc3c(c(sc3n2)C(=O)c4ccc(c(c4)OC)OC)N
InChI=1S/C23H20N2O4S/c1-27-15-7-4-13(5-8-15)17-10-9-16-20(24)22(30-23(16)25-17)21(26)14-6-11-18(28-2)19(12-14)29-3/h4-12H,24H2,1-3H3
OEFWIJZKAIUFBL-UHFFFAOYSA-N
CSID:867808, http://www.chemspider.com/Chemical-Structure.867808.html (accessed 07:21, May 13, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.74 (Adapted Stein & Brown method) Melting Pt (deg C): 258.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-013 (Modified Grain method) Subcooled liquid VP: 7.96E-011 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): 1.613 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.615E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -16.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7162 Biowin2 (Non-Linear Model) : 0.8058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9382 (months ) Biowin4 (Primary Survey Model) : 3.3418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0821 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3972 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): 1.06E-008 Pa (7.96E-011 mm Hg) Log Koa (Koawin est ): 20.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 283 Octanol/air (Koa) model: 3.88E+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 = 231.8329 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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 : 6.694E+005 Log Koc: 5.826 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 = 1.301 (BCF = 20.01) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 7.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.586E+015 hours (6.608E+013 days) Half-Life from Model Lake : 1.73E+016 hours (7.209E+014 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 7.13e-008 1.11 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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