4-{4-[2-(3,4-Difluorophenyl)ethyl]-1-piperazinyl}-2-(4-pyridinyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
C1CCN2C(=C(C3=C2C(=NC(=N3)C4=CC=NC=C4)N5CCN(CC5)CCC6=CC(=C(C=C6)F)F)C#N)C1
InChI=1S/C28H27F2N7/c29-22-5-4-19(17-23(22)30)8-12-35-13-15-36(16-14-35)28-26-25(21(18-31)24-3-1-2-11-37(24)26)33-27(34-28)20-6-9-32-10-7-20/h4-7,9-10,17H,1-3,8,11-16H2
LWMRNOHPZGMUEC-UHFFFAOYSA-N
CSID:9629669, http://www.chemspider.com/Chemical-Structure.9629669.html (accessed 08:32, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.32 (Adapted Stein & Brown method) Melting Pt (deg C): 280.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.63E-015 (Modified Grain method) Subcooled liquid VP: 4.48E-012 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): 0.1342 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.247E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -18.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2590 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3255 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3569 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7372 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3982 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): 5.97E-010 Pa (4.48E-012 mm Hg) Log Koa (Koawin est ): 23.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02E+003 Octanol/air (Koa) model: 1.82E+011 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 = 328.3840 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.452 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 : 8.89E+007 Log Koc: 7.949 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 = 3.333 (BCF = 2153) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 5.74E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.28E+017 hours (9.499E+015 days) Half-Life from Model Lake : 2.487E+018 hours (1.036E+017 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 3.08e-009 0.782 1000 Water 2.47 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 20.1 3.89e+004 0 Persistence Time: 1.02e+004 hr
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