Try beta.chemspider
N-Ethyl-2-[4-(4-methoxy-3,5-dimethylbenzyl)-1-piperazinyl]-3-pyridinamine
CCNc1cccnc1N2CCN(CC2)Cc3cc(c(c(c3)C)OC)C
InChI=1S/C21H30N4O/c1-5-22-19-7-6-8-23-21(19)25-11-9-24(10-12-25)15-18-13-16(2)20(26-4)17(3)14-18/h6-8,13-14,22H,5,9-12,15H2,1-4H3
ZVJUASLGRLJEDC-UHFFFAOYSA-N
CSID:170526, http://www.chemspider.com/Chemical-Structure.170526.html (accessed 15:30, May 21, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.51 (Adapted Stein & Brown method) Melting Pt (deg C): 194.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-009 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 14.94 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1094.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.308E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -14.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0212 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3492 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5732 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3107 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6136 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): 3.39E-005 Pa (2.54E-007 mm Hg) Log Koa (Koawin est ): 18.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0886 Octanol/air (Koa) model: 4.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.762 Mackay model : 0.876 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5018 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.469E+005 Log Koc: 5.167 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 = 2.545 (BCF = 350.4) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.653E+012 hours (2.355E+011 days) Half-Life from Model Lake : 6.167E+013 hours (2.57E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.77e-009 1.27 1000 Water 3.85 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.85 3.89e+004 0 Persistence Time: 8.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight