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5,6-Dimethoxy-3-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}-2-methyl-1H-indole
Cc1c(c2cc(c(cc2[nH]1)OC)OC)CCN3CCN(CC3)c4ccccc4OC
InChI=1S/C24H31N3O3/c1-17-18(19-15-23(29-3)24(30-4)16-20(19)25-17)9-10-26-11-13-27(14-12-26)21-7-5-6-8-22(21)28-2/h5-8,15-16,25H,9-14H2,1-4H3
XYAANYFFYIRFND-UHFFFAOYSA-N
CSID:29982, http://www.chemspider.com/Chemical-Structure.29982.html (accessed 20:34, Apr 26, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.27 (Adapted Stein & Brown method) Melting Pt (deg C): 231.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 11.91 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.560E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -14.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6471 Biowin2 (Non-Linear Model) : 0.6563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4605 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7752 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0744 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5385 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): 3.25E-007 Pa (2.44E-009 mm Hg) Log Koa (Koawin est ): 18.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22 Octanol/air (Koa) model: 5.11E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.9648 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.115 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.283E+005 Log Koc: 5.723 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 = 2.329 (BCF = 213.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+013 hours (4.937E+011 days) Half-Life from Model Lake : 1.293E+014 hours (5.386E+012 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 9.47e-008 0.57 1000 Water 4.12 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.06e+003 hr
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