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- Double-bond stereo
2-Bromo-4-[(E)-{[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl]-6-methoxyphenol
Cc1ccc(c(c1)C)CN2CCN(CC2)/N=C/c3cc(c(c(c3)Br)O)OC
InChI=1S/C21H26BrN3O2/c1-15-4-5-18(16(2)10-15)14-24-6-8-25(9-7-24)23-13-17-11-19(22)21(26)20(12-17)27-3/h4-5,10-13,26H,6-9,14H2,1-3H3/b23-13+
HFAPFPNJQWWPFE-YDZHTSKRSA-N
CSID:10858293, http://www.chemspider.com/Chemical-Structure.10858293.html (accessed 22:41, May 19, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.11 (Adapted Stein & Brown method) Melting Pt (deg C): 214.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 0.4627 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 195.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -13.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5832 Biowin2 (Non-Linear Model) : 0.0618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7015 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0949 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7346 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): 3.44E-007 Pa (2.58E-009 mm Hg) Log Koa (Koawin est ): 18.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72 Octanol/air (Koa) model: 4.16E+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 = 158.9032 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.773E+006 Log Koc: 6.249 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 = 2.563 (BCF = 365.6) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.85E+012 hours (2.021E+011 days) Half-Life from Model Lake : 5.291E+013 hours (2.205E+012 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 2e-007 1.62 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.06 3.89e+004 0 Persistence Time: 8.32e+003 hr
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