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{4-[(9-Ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl}(2-furyl)methanone
CCn1c2ccccc2c3c1ccc(c3)CN4CCN(CC4)C(=O)c5ccco5
InChI=1S/C24H25N3O2/c1-2-27-21-7-4-3-6-19(21)20-16-18(9-10-22(20)27)17-25-11-13-26(14-12-25)24(28)23-8-5-15-29-23/h3-10,15-16H,2,11-14,17H2,1H3
LGAKMXJVXYINAE-UHFFFAOYSA-N
CSID:1619666, http://www.chemspider.com/Chemical-Structure.1619666.html (accessed 23:36, Apr 24, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-011 (Modified Grain method) Subcooled liquid VP: 3.52E-009 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): 0.3032 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.800E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -13.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3627 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7791 (months ) Biowin4 (Primary Survey Model) : 2.9181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3284 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3768 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): 4.69E-007 Pa (3.52E-009 mm Hg) Log Koa (Koawin est ): 17.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39 Octanol/air (Koa) model: 3.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.3281 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.384 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.976E+005 Log Koc: 5.474 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 = 1.979 (BCF = 95.36) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 4.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.5E+012 hours (1.042E+011 days) Half-Life from Model Lake : 2.727E+013 hours (1.136E+012 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 8.54e-007 0.78 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.83e+003 hr
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