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4-(Diethylamino)-2-butyn-1-yl hydroxy(diphenyl)acetate
CCN(CC)CC#CCOC(=O)C(c1ccccc1)(c2ccccc2)O
InChI=1S/C22H25NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,25H,3-4,17-18H2,1-2H3
YGGLNZUXAWIXQH-UHFFFAOYSA-N
CSID:4099971, http://www.chemspider.com/Chemical-Structure.4099971.html (accessed 07:30, May 9, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.23 (Adapted Stein & Brown method) Melting Pt (deg C): 191.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-011 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 124 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.819E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -9.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6214 Biowin2 (Non-Linear Model) : 0.8519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1398 (months ) Biowin4 (Primary Survey Model) : 3.1380 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2738 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9743 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): 5.65E-007 Pa (4.24E-009 mm Hg) Log Koa (Koawin est ): 12.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31 Octanol/air (Koa) model: 0.382 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6191 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.364E+004 Log Koc: 4.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.028E-002 L/mol-sec Kb Half-Life at pH 8: 2.135 years Kb Half-Life at pH 7: 21.355 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.732 (BCF = 54) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.835E+007 hours (2.015E+006 days) Half-Life from Model Lake : 5.275E+008 hours (2.198E+007 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0192 1.98 1000 Water 11.8 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.435 1.3e+004 0 Persistence Time: 2.2e+003 hr
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