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N-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butyl}-9H-fluorene-9-carboxamide
C1CN(CCN1CCCCNC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)C5=C(C(=CC=C5)Cl)Cl
InChI=1S/C28H29Cl2N3O/c29-24-12-7-13-25(27(24)30)33-18-16-32(17-19-33)15-6-5-14-31-28(34)26-22-10-3-1-8-20(22)21-9-2-4-11-23(21)26/h1-4,7-13,26H,5-6,14-19H2,(H,31,34)
QCKWKKZGPZWWFN-UHFFFAOYSA-N
CSID:9060792, http://www.chemspider.com/Chemical-Structure.9060792.html (accessed 07:23, May 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.04 (Adapted Stein & Brown method) Melting Pt (deg C): 284.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-015 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 0.0002364 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.027E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -15.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0016 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0546 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3646 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4324 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1932 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): 3.73E-010 Pa (2.8E-012 mm Hg) Log Koa (Koawin est ): 21.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E+003 Octanol/air (Koa) model: 5.31E+008 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 = 171.6410 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs 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 : 1.358E+007 Log Koc: 7.133 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 = 4.175 (BCF = 1.496e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 2.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.38E+013 hours (2.242E+012 days) Half-Life from Model Lake : 5.869E+014 hours (2.445E+013 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 1.55e-005 1.5 1000 Water 0.903 4.32e+003 1000 Soil 56.8 8.64e+003 1000 Sediment 42.3 3.89e+004 0 Persistence Time: 1.39e+004 hr
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