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1-(3-Chlorophenyl)-4-(1H-inden-2-yl)piperazine
c1ccc2c(c1)CC(=C2)N3CCN(CC3)c4cccc(c4)Cl
InChI=1S/C19H19ClN2/c20-17-6-3-7-18(14-17)21-8-10-22(11-9-21)19-12-15-4-1-2-5-16(15)13-19/h1-7,12,14H,8-11,13H2
FIXJEHWXWKWIRA-UHFFFAOYSA-N
CSID:644193, http://www.chemspider.com/Chemical-Structure.644193.html (accessed 08:22, Apr 26, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.08 (Adapted Stein & Brown method) Melting Pt (deg C): 167.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method) Subcooled liquid VP: 4.22E-006 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): 7.422 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.880E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -7.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0613 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7212 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5894 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2809 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1547 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): 0.000563 Pa (4.22E-006 mm Hg) Log Koa (Koawin est ): 12.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00533 Octanol/air (Koa) model: 0.536 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.1246 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.615 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.208E+004 Log Koc: 4.964 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 = 3.054 (BCF = 1132) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 8.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+006 hours (5.182E+004 days) Half-Life from Model Lake : 1.357E+007 hours (5.653E+005 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00121 0.647 1000 Water 3.47 4.32e+003 1000 Soil 83.9 8.64e+003 1000 Sediment 12.6 3.89e+004 0 Persistence Time: 7.97e+003 hr
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