4-Methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluoromethyl)-4H-furo[3,2-b]indole-2-carboxamide
Cn1c2cc(ccc2c3c1cc(o3)C(=O)NCCCN4CCCCC4)C(F)(F)F
InChI=1S/C21H24F3N3O2/c1-26-16-12-14(21(22,23)24)6-7-15(16)19-17(26)13-18(29-19)20(28)25-8-5-11-27-9-3-2-4-10-27/h6-7,12-13H,2-5,8-11H2,1H3,(H,25,28)
BPDXSVFHUFURAC-UHFFFAOYSA-N
CSID:145675, http://www.chemspider.com/Chemical-Structure.145675.html (accessed 16:08, Dec 1, 2023)
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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.61 (Adapted Stein & Brown method) Melting Pt (deg C): 229.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 0.02408 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.519E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -12.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0380 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4768 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1259 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7900 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): 4.28E-007 Pa (3.21E-009 mm Hg) Log Koa (Koawin est ): 16.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01 Octanol/air (Koa) model: 1.93E+004 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 = 45.5234 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.819 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 : 1.935E+006 Log Koc: 6.287 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 = 2.860 (BCF = 724.3) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.091E+010 hours (3.788E+009 days) Half-Life from Model Lake : 9.917E+011 hours (4.132E+010 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 8.52e-006 5.64 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.74e+003 hr
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