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2-(2,2-Diphenylacetoxy)-N,N,N-trimethyl-1-propanaminium
CC(C[N+](C)(C)C)OC(=O)C(c1ccccc1)c2ccccc2
InChI=1S/C20H26NO2/c1-16(15-21(2,3)4)23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3/q+1
FMQQCVOCWNPYPL-UHFFFAOYSA-N
CSID:2391125, http://www.chemspider.com/Chemical-Structure.2391125.html (accessed 03:41, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.41 (Adapted Stein & Brown method) Melting Pt (deg C): 229.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 5647 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0838 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6181 (weeks-months) Biowin4 (Primary Survey Model) : 3.5672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1899 Biowin6 (MITI Non-Linear Model): 0.1277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4872 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 14.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 108 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 = 28.3169 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.533 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.939E+004 Log Koc: 4.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.909E-002 L/mol-sec Kb Half-Life at pH 8: 275.729 days Kb Half-Life at pH 7: 7.549 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.078E+012 hours (3.783E+011 days) Half-Life from Model Lake : 9.903E+013 hours (4.126E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.51e-007 9.06 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
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