(4-Isopropyl-1,4-diazepan-1-yl){1-[6-(trifluoromethyl)-3-pyridinyl]-4-piperidinyl}methanone
CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F
InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3
AHHPKVQYHXNBQN-UHFFFAOYSA-N
CSID:9627162, http://www.chemspider.com/Chemical-Structure.9627162.html (accessed 07:04, Mar 29, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.35 (Adapted Stein & Brown method) Melting Pt (deg C): 188.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 5.72E-007 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): 10.45 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.670E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -13.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3175 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0277 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6091 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3329 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8924 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): 7.63E-005 Pa (5.72E-007 mm Hg) Log Koa (Koawin est ): 16.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 9.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.6980 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.632E+005 Log Koc: 5.213 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 = 1.533 (BCF = 34.1) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+012 hours (9.739E+010 days) Half-Life from Model Lake : 2.55E+013 hours (1.062E+012 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 3.25e-009 2.89 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
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