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1-{4-[3-({[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-2,5-dioxo-1-imidazolidinyl]butyl}-4-methylpiperazin-1-ium
CN1CC[NH+](CC1)CCCCN2C(=O)CN(C2=O)N=Cc3ccc(o3)c4ccc(cc4)Cl
InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/p+1
MREBEPTUUMTTIA-UHFFFAOYSA-O
CSID:21234576, http://www.chemspider.com/Chemical-Structure.21234576.html (accessed 23:19, Apr 25, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.11 (Adapted Stein & Brown method) Melting Pt (deg C): 276.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-014 (Modified Grain method) Subcooled liquid VP: 7.84E-012 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): 4.44 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.778E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -15.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0634 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4709 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4457 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4775 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8311 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): 1.05E-009 Pa (7.84E-012 mm Hg) Log Koa (Koawin est ): 18.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+003 Octanol/air (Koa) model: 3.36E+005 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 = 263.3697 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.241 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.359E+006 Log Koc: 6.133 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 = 1.532 (BCF = 34.04) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.823E+013 hours (3.676E+012 days) Half-Life from Model Lake : 9.626E+014 hours (4.011E+013 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 6.99e-006 0.975 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
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