Try beta.chemspider
1-(4-Fluorophenyl)-4-(1H-inden-2-yl)piperazine
c1ccc2c(c1)CC(=C2)N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C19H19FN2/c20-17-5-7-18(8-6-17)21-9-11-22(12-10-21)19-13-15-3-1-2-4-16(15)14-19/h1-8,13H,9-12,14H2
CNXAHDKBWWSDFZ-UHFFFAOYSA-N
CSID:2642691, http://www.chemspider.com/Chemical-Structure.2642691.html (accessed 10:06, Jul 6, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.72 (Adapted Stein & Brown method) Melting Pt (deg C): 151.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-007 (Modified Grain method) Subcooled liquid VP: 1.4E-005 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): 22.18 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.144 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5584 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5573 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2208 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7524 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (Koawin est ): 11.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: 0.123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4965 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs 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): 0.0844 (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 = 2.712 (BCF = 514.9) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.668E+005 hours (3.195E+004 days) Half-Life from Model Lake : 8.365E+006 hours (3.486E+005 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.00173 0.749 1000 Water 4.16 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 5.34 3.89e+004 0 Persistence Time: 7.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight