5-[2-(Dimethylamino)ethoxy]-N-{3-[4-(hydroxycarbamoyl)phenyl]-2-propyn-1-yl}-1H-indole-2-carboxamide
CN(C)CCOc1ccc2c(c1)cc([nH]2)C(=O)NCC#Cc3ccc(cc3)C(=O)NO
InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)
OHUCIUMMEAYVKS-UHFFFAOYSA-N
CSID:9794218, http://www.chemspider.com/Chemical-Structure.9794218.html (accessed 05:37, Apr 20, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.06 (Adapted Stein & Brown method) Melting Pt (deg C): 321.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-021 (Modified Grain method) Subcooled liquid VP: 7.36E-018 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): 25.69 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.107E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -22.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6842 Biowin2 (Non-Linear Model) : 0.4390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9029 (months ) Biowin4 (Primary Survey Model) : 3.2356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0869 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4732 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): 9.81E-016 Pa (7.36E-018 mm Hg) Log Koa (Koawin est ): 25.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06E+009 Octanol/air (Koa) model: 2.62E+012 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 = 348.6427 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.089 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 1.087E+005 Log Koc: 5.036 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 = 1.057 (BCF = 11.41) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 4.37E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.747E+021 hours (1.145E+020 days) Half-Life from Model Lake : 2.997E+022 hours (1.249E+021 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 8.67e-007 0.736 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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