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[3-Amino-6-cyclopropyl-4-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl](phenyl)methanone
COc1ccc(cc1)c2cc(nc3c2c(c(s3)C(=O)c4ccccc4)N)C5CC5
InChI=1S/C24H20N2O2S/c1-28-17-11-9-14(10-12-17)18-13-19(15-7-8-15)26-24-20(18)21(25)23(29-24)22(27)16-5-3-2-4-6-16/h2-6,9-13,15H,7-8,25H2,1H3
YJRCRMMXVNPKHO-UHFFFAOYSA-N
CSID:1542830, http://www.chemspider.com/Chemical-Structure.1542830.html (accessed 04:48, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.22 (Adapted Stein & Brown method) Melting Pt (deg C): 253.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-013 (Modified Grain method) Subcooled liquid VP: 1.5E-010 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): 0.07608 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.325E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -14.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.3980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0457 (months ) Biowin4 (Primary Survey Model) : 3.1528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2118 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7927 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): 2E-008 Pa (1.5E-010 mm Hg) Log Koa (Koawin est ): 19.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 150 Octanol/air (Koa) model: 7.93E+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 = 218.0847 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 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 : 1.809E+006 Log Koc: 6.258 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 = 2.609 (BCF = 406.5) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.299E+012 hours (2.625E+011 days) Half-Life from Model Lake : 6.872E+013 hours (2.863E+012 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 6.35e-006 1.18 1000 Water 4.51 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.09e+003 hr
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