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[4-(3-Chlorophenyl)-1-piperazinyl][1-(1-piperidinylmethyl)-1H-indol-3-yl]methanone
c1ccc2c(c1)c(cn2CN3CCCCC3)C(=O)N4CCN(CC4)c5cccc(c5)Cl
InChI=1S/C25H29ClN4O/c26-20-7-6-8-21(17-20)28-13-15-29(16-14-28)25(31)23-18-30(19-27-11-4-1-5-12-27)24-10-3-2-9-22(23)24/h2-3,6-10,17-18H,1,4-5,11-16,19H2
DAFLFBXJHBCHNW-UHFFFAOYSA-N
CSID:17485327, http://www.chemspider.com/Chemical-Structure.17485327.html (accessed 21:12, Apr 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.42 (Adapted Stein & Brown method) Melting Pt (deg C): 248.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 0.4094 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -15.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1567 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4631 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6814 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3238 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1968 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): 3.8E-008 Pa (2.85E-010 mm Hg) Log Koa (Koawin est ): 19.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.9 Octanol/air (Koa) model: 1.16E+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 = 389.5623 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.769 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 : 7.111E+005 Log Koc: 5.852 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 = 2.585 (BCF = 384.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+014 hours (5.279E+012 days) Half-Life from Model Lake : 1.382E+015 hours (5.759E+013 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 8.21e-008 0.659 1000 Water 3.8 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.28 3.89e+004 0 Persistence Time: 8.34e+003 hr
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