9-[(4-Phenyl-1-piperazinyl)methyl]-9H-carbazole
c1ccc(cc1)N2CCN(CC2)Cn3c4ccccc4c5c3cccc5
InChI=1S/C23H23N3/c1-2-8-19(9-3-1)25-16-14-24(15-17-25)18-26-22-12-6-4-10-20(22)21-11-5-7-13-23(21)26/h1-13H,14-18H2
AMOVYNJAYJMSNB-UHFFFAOYSA-N
CSID:715052, http://www.chemspider.com/Chemical-Structure.715052.html (accessed 20:56, Mar 28, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.33 (Adapted Stein & Brown method) Melting Pt (deg C): 202.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 9.11E-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): 0.4734 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -7.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0973 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7022 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4960 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3230 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8650 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): 1.21E-005 Pa (9.11E-008 mm Hg) Log Koa (Koawin est ): 12.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.247 Octanol/air (Koa) model: 0.432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 389.5178 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.771 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.116E+005 Log Koc: 5.960 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 = 2.966 (BCF = 925.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 8.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+006 hours (5.628E+004 days) Half-Life from Model Lake : 1.473E+007 hours (6.14E+005 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00435 0.659 1000 Water 4.61 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 13 3.89e+004 0 Persistence Time: 5.86e+003 hr
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