Try beta.chemspider
2-{3-[3-(4-Piperidinyl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
O=C(Nc3nc(c2c1cccnc1nc2)cs3)Cc5cccc(OCCCC4CCNCC4)c5
InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
OKUPZBPYLVKVSU-UHFFFAOYSA-N
CSID:9736742, http://www.chemspider.com/Chemical-Structure.9736742.html (accessed 06:46, Jun 14, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.08 (Adapted Stein & Brown method) Melting Pt (deg C): 319.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-017 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.0382 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.338E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -23.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0722 Biowin2 (Non-Linear Model) : 0.9476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9876 (months ) Biowin4 (Primary Survey Model) : 3.4203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0868 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7198 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): 3.92E-012 Pa (2.94E-014 mm Hg) Log Koa (Koawin est ): 28.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+005 Octanol/air (Koa) model: 4.92E+015 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 = 358.6530 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.472 Min 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 : 1.111E+007 Log Koc: 7.046 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 = 3.299 (BCF = 1990) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.89E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.749E+021 hours (2.812E+020 days) Half-Life from Model Lake : 7.362E+022 hours (3.068E+021 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 5.32e-011 0.716 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight