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4-(1,3-Dibenzyl-2-imidazolidinyl)-2-methoxyphenyl acetate
CC(=O)Oc1ccc(cc1OC)C2N(CCN2Cc3ccccc3)Cc4ccccc4
InChI=1S/C26H28N2O3/c1-20(29)31-24-14-13-23(17-25(24)30-2)26-27(18-21-9-5-3-6-10-21)15-16-28(26)19-22-11-7-4-8-12-22/h3-14,17,26H,15-16,18-19H2,1-2H3
BSBGOWMYFJSQAO-UHFFFAOYSA-N
CSID:889971, http://www.chemspider.com/Chemical-Structure.889971.html (accessed 20:30, May 7, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.08 (Adapted Stein & Brown method) Melting Pt (deg C): 220.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-008 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): 12.44 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.626E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -10.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.9292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8952 (months ) Biowin4 (Primary Survey Model) : 2.9867 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1318 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1487 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 14.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.4690 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.182 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.416E+005 Log Koc: 5.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.480E-001 L/mol-sec Kb Half-Life at pH 8: 9.460 days Kb Half-Life at pH 7: 94.598 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.272 (BCF = 187.1) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 9.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+009 hours (5.263E+007 days) Half-Life from Model Lake : 1.378E+010 hours (5.741E+008 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000557 0.806 1000 Water 8.79 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.87 1.3e+004 0 Persistence Time: 2.85e+003 hr
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