9-Ethyl-3-{[4-(2,4,5-trimethoxybenzyl)-1-piperazinyl]methyl}-9H-carbazole
CCn1c2ccccc2c3c1ccc(c3)CN4CCN(CC4)Cc5cc(c(cc5OC)OC)OC
InChI=1S/C29H35N3O3/c1-5-32-25-9-7-6-8-23(25)24-16-21(10-11-26(24)32)19-30-12-14-31(15-13-30)20-22-17-28(34-3)29(35-4)18-27(22)33-2/h6-11,16-18H,5,12-15,19-20H2,1-4H3
LUSVBYOQZWTIPR-UHFFFAOYSA-N
CSID:1381097, http://www.chemspider.com/Chemical-Structure.1381097.html (accessed 13:12, Apr 19, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.09 (Adapted Stein & Brown method) Melting Pt (deg C): 252.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-013 (Modified Grain method) Subcooled liquid VP: 1.8E-010 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): 0.0367 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.026E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -14.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3020 Biowin2 (Non-Linear Model) : 0.0256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2138 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5318 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2732 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5003 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): 2.4E-008 Pa (1.8E-010 mm Hg) Log Koa (Koawin est ): 20.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 125 Octanol/air (Koa) model: 2.86E+007 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 = 403.4508 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.088 Min 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 : 6.398E+006 Log Koc: 6.806 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 = 3.228 (BCF = 1691) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.826E+013 hours (2.011E+012 days) Half-Life from Model Lake : 5.265E+014 hours (2.194E+013 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 3.11e-007 0.636 1000 Water 2.73 4.32e+003 1000 Soil 80.8 8.64e+003 1000 Sediment 16.5 3.89e+004 0 Persistence Time: 9.74e+003 hr
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