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1,3-Bis(4-methoxyphenyl)-2-(4-nitrophenyl)imidazolidine
COc1ccc(cc1)N2CCN(C2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)OC
InChI=1S/C23H23N3O4/c1-29-21-11-7-18(8-12-21)24-15-16-25(19-9-13-22(30-2)14-10-19)23(24)17-3-5-20(6-4-17)26(27)28/h3-14,23H,15-16H2,1-2H3
ABJNNXAXXJLGEN-UHFFFAOYSA-N
CSID:948131, http://www.chemspider.com/Chemical-Structure.948131.html (accessed 16:09, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.83 (Adapted Stein & Brown method) Melting Pt (deg C): 223.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-011 (Modified Grain method) Subcooled liquid VP: 6.81E-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): 0.1977 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.368E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1028 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7326 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3318 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6829 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): 9.08E-007 Pa (6.81E-009 mm Hg) Log Koa (Koawin est ): 13.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3 Octanol/air (Koa) model: 9.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.7207 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.863 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.567E+005 Log Koc: 5.195 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 = 2.696 (BCF = 496.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.606E+007 hours (3.169E+006 days) Half-Life from Model Lake : 8.297E+008 hours (3.457E+007 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00294 0.795 1000 Water 4.5 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 5.5 3.89e+004 0 Persistence Time: 6.56e+003 hr
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