Try beta.chemspider
1-[(1-Methyl-1H-pyrrol-2-yl)methyl]-4-(2,4,5-trimethoxybenzyl)piperazine
Cn1cccc1CN2CCN(CC2)Cc3cc(c(cc3OC)OC)OC
InChI=1S/C20H29N3O3/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2/h5-7,12-13H,8-11,14-15H2,1-4H3
KLPSMOKOHXTYIZ-UHFFFAOYSA-N
CSID:962183, http://www.chemspider.com/Chemical-Structure.962183.html (accessed 12:27, May 4, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.19 (Adapted Stein & Brown method) Melting Pt (deg C): 188.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-009 (Modified Grain method) Subcooled liquid VP: 5.15E-007 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): 1478 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 619.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.171E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -13.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5616 Biowin2 (Non-Linear Model) : 0.5506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7208 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9845 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0690 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0697 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): 6.87E-005 Pa (5.15E-007 mm Hg) Log Koa (Koawin est ): 15.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0437 Octanol/air (Koa) model: 807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.612 Mackay model : 0.778 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 394.7333 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.510 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.053E+005 Log Koc: 5.312 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 = 0.718 (BCF = 5.227) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 5.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.16E+012 hours (8.999E+010 days) Half-Life from Model Lake : 2.356E+013 hours (9.817E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 8.49e-009 0.65 1000 Water 27.9 4.32e+003 1000 Soil 72 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.62e+003 hr
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