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1-(4,5-Dimethoxy-2-methylbenzyl)-4-[5-(1-piperidinylsulfonyl)-2-pyridinyl]piperazine
Cc1cc(c(cc1CN2CCN(CC2)c3ccc(cn3)S(=O)(=O)N4CCCCC4)OC)OC
InChI=1S/C24H34N4O4S/c1-19-15-22(31-2)23(32-3)16-20(19)18-26-11-13-27(14-12-26)24-8-7-21(17-25-24)33(29,30)28-9-5-4-6-10-28/h7-8,15-17H,4-6,9-14,18H2,1-3H3
GIXLDZMLRBVCQD-UHFFFAOYSA-N
CSID:10969632, http://www.chemspider.com/Chemical-Structure.10969632.html (accessed 11:21, Jul 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.98 (Adapted Stein & Brown method) Melting Pt (deg C): 255.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-013 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 10.36 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 712.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.369E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -15.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2750 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2355 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6539 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3073 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4121 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 19.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 5.04E+006 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 = 209.9320 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs 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 : 1.796E+005 Log Koc: 5.254 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 = 2.014 (BCF = 103.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.229E+014 hours (1.345E+013 days) Half-Life from Model Lake : 3.523E+015 hours (1.468E+014 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 8.6e-008 1.22 1000 Water 4.76 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.548 3.89e+004 0 Persistence Time: 7.61e+003 hr
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