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4-[(Z)-(2-Bromo-5-hydroxy-4-methoxybenzylidene)amino]-1-methylpiperazin-1-ium
Brc2c(\C=N/N1CC[NH+](CC1)C)cc(O)c(OC)c2
InChI=1S/C13H18BrN3O2/c1-16-3-5-17(6-4-16)15-9-10-7-12(18)13(19-2)8-11(10)14/h7-9,18H,3-6H2,1-2H3/p+1/b15-9-
JDNJELZKGXTXLF-DHDCSXOGSA-O
CSID:7349050, http://www.chemspider.com/Chemical-Structure.7349050.html (accessed 04:03, Jun 1, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.75 (Adapted Stein & Brown method) Melting Pt (deg C): 164.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-006 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): 497.9 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5467e+005 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 : 2.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.340E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -12.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5234 Biowin2 (Non-Linear Model) : 0.0835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0813 (months ) Biowin4 (Primary Survey Model) : 3.0495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1635 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7770 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 14.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 64.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.5134 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.969 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.571E+004 Log Koc: 4.196 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 = 0.405 (BCF = 2.542) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.143E+011 hours (1.726E+010 days) Half-Life from Model Lake : 4.52E+012 hours (1.883E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.62e-008 1.94 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.46e+003 hr
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