3-[(Dimethylamino)methyl]-1,2-diphenyl-3-buten-2-yl propionate
CCC(=O)OC(Cc1ccccc1)(c2ccccc2)C(=C)CN(C)C
InChI=1S/C22H27NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15H,2,5,16-17H2,1,3-4H3
QNYRJYLGBCLNFA-UHFFFAOYSA-N
CSID:166148, http://www.chemspider.com/Chemical-Structure.166148.html (accessed 04:09, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.51 (Adapted Stein & Brown method) Melting Pt (deg C): 142.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-007 (Modified Grain method) Subcooled liquid VP: 5.16E-006 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): 2.423 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76431 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 : 2.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.066E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -7.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.9259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.0896 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1736 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3747 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): 0.000688 Pa (5.16E-006 mm Hg) Log Koa (Koawin est ): 12.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00436 Octanol/air (Koa) model: 0.531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.3623 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.921 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.039E+005 Log Koc: 5.309 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.071E-002 L/mol-sec Kb Half-Life at pH 8: 158.191 days Kb Half-Life at pH 7: 4.331 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.349 (BCF = 2236) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.221E+005 hours (2.175E+004 days) Half-Life from Model Lake : 5.696E+006 hours (2.373E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00674 1.71 1000 Water 5.5 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.47e+003 hr
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