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2-(2,5-Dimethoxyphenyl)-1-(2-fluorobenzyl)-3-(2-methylbenzyl)imidazolidine
Cc1ccccc1CN2CCN(C2c3cc(ccc3OC)OC)Cc4ccccc4F
InChI=1S/C26H29FN2O2/c1-19-8-4-5-9-20(19)17-28-14-15-29(18-21-10-6-7-11-24(21)27)26(28)23-16-22(30-2)12-13-25(23)31-3/h4-13,16,26H,14-15,17-18H2,1-3H3
NMLCULRMBNHAMY-UHFFFAOYSA-N
CSID:5054449, http://www.chemspider.com/Chemical-Structure.5054449.html (accessed 11:27, Apr 29, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.28 (Adapted Stein & Brown method) Melting Pt (deg C): 212.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-010 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 1.042 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -9.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3547 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1622 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2498 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7599 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): 3.6E-006 Pa (2.7E-008 mm Hg) Log Koa (Koawin est ): 14.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.833 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.5370 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.657 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.182E+006 Log Koc: 6.621 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 = 3.221 (BCF = 1662) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 5.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.004E+008 hours (8.352E+006 days) Half-Life from Model Lake : 2.187E+009 hours (9.111E+007 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.000372 0.789 1000 Water 2.83 4.32e+003 1000 Soil 80.4 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 9.35e+003 hr
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