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4-{[1-(3,4-Difluorobenzyl)-3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl]carbonyl}-1-ethylpiperazin-1-ium
O=C(c1c(c3c(n1Cc2ccc(F)c(F)c2)CCCC3)C)N4CC[NH+](CC)CC4
InChI=1S/C23H29F2N3O/c1-3-26-10-12-27(13-11-26)23(29)22-16(2)18-6-4-5-7-21(18)28(22)15-17-8-9-19(24)20(25)14-17/h8-9,14H,3-7,10-13,15H2,1-2H3/p+1
QYAORRCEOFGATQ-UHFFFAOYSA-O
CSID:5721194, http://www.chemspider.com/Chemical-Structure.5721194.html (accessed 06:52, Jun 17, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.99 (Adapted Stein & Brown method) Melting Pt (deg C): 207.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-010 (Modified Grain method) Subcooled liquid VP: 4.91E-008 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): 0.06017 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.961E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8947 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9645 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3386 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4893 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): 6.55E-006 Pa (4.91E-008 mm Hg) Log Koa (Koawin est ): 17.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.458 Octanol/air (Koa) model: 1.12E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.9492 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.589 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.743E+006 Log Koc: 6.241 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 = 3.535 (BCF = 3430) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.901E+010 hours (2.875E+009 days) Half-Life from Model Lake : 7.528E+011 hours (3.137E+010 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 5.37e-007 0.853 1000 Water 1.97 4.32e+003 1000 Soil 70.9 8.64e+003 1000 Sediment 27.1 3.89e+004 0 Persistence Time: 1.11e+004 hr
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