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5-(Diethylamino)-2-methyl-3-pentyn-2-yl cyclohexyl(hydroxy)phenylacetate
CCN(CC)CC#CC(C)(C)OC(=O)C(c1ccccc1)(C2CCCCC2)O
InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3
DMEPDNFRHUGNPT-UHFFFAOYSA-N
CSID:130617, http://www.chemspider.com/Chemical-Structure.130617.html (accessed 15:15, Jun 16, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.48 (Adapted Stein & Brown method) Melting Pt (deg C): 192.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-011 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 2.857 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.841 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 : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.117E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2931 Biowin2 (Non-Linear Model) : 0.0948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8303 (months ) Biowin4 (Primary Survey Model) : 2.9305 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7953 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): 4.84E-007 Pa (3.63E-009 mm Hg) Log Koa (Koawin est ): 12.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2 Octanol/air (Koa) model: 0.338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.3818 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.241E+004 Log Koc: 4.511 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.023E-004 L/mol-sec Kb Half-Life at pH 8: 214.779 years Kb Half-Life at pH 7: 2147.790 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.021 (BCF = 1051) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.58E+005 hours (3.992E+004 days) Half-Life from Model Lake : 1.045E+007 hours (4.355E+005 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.0364 1.8 1000 Water 9.69 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 2.13e+003 hr
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