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2-(1,3-Dibenzyl-2-imidazolidinyl)-6-methoxyphenol
COc1cccc(c1O)C2N(CCN2Cc3ccccc3)Cc4ccccc4
InChI=1S/C24H26N2O2/c1-28-22-14-8-13-21(23(22)27)24-25(17-19-9-4-2-5-10-19)15-16-26(24)18-20-11-6-3-7-12-20/h2-14,24,27H,15-18H2,1H3
BRMUEVJUZYWWMG-UHFFFAOYSA-N
CSID:958742, http://www.chemspider.com/Chemical-Structure.958742.html (accessed 17:49, Apr 27, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.54 (Adapted Stein & Brown method) Melting Pt (deg C): 213.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-011 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 43.57 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.359E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -12.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6626 Biowin2 (Non-Linear Model) : 0.5001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9043 (months ) Biowin4 (Primary Survey Model) : 2.8580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2866 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1603 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): 4.05E-007 Pa (3.04E-009 mm Hg) Log Koa (Koawin est ): 16.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4 Octanol/air (Koa) model: 2.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.2158 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.354 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.553E+006 Log Koc: 6.551 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 = 2.016 (BCF = 103.7) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 8.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+011 hours (5.771E+009 days) Half-Life from Model Lake : 1.511E+012 hours (6.296E+010 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 1.62e-005 0.812 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.85 1.3e+004 0 Persistence Time: 2.83e+003 hr
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