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4-(Dihexylamino)-2-butyn-1-yl 2-methoxybenzoate
CCCCCCN(CCCCCC)CC#CCOC(=O)c1ccccc1OC
InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3
DMQDYOURJHSXEI-UHFFFAOYSA-N
CSID:2334759, http://www.chemspider.com/Chemical-Structure.2334759.html (accessed 17:24, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.27 (Adapted Stein & Brown method) Melting Pt (deg C): 186.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-009 (Modified Grain method) Subcooled liquid VP: 4.08E-007 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): 0.05987 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.095E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -6.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7667 (weeks ) Biowin4 (Primary Survey Model) : 3.8448 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6404 Biowin6 (MITI Non-Linear Model): 0.4898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8329 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.44E-005 Pa (4.08E-007 mm Hg) Log Koa (Koawin est ): 13.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0551 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.666 Mackay model : 0.815 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.4403 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 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): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.941E+005 Log Koc: 5.596 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.449E+000 L/mol-sec Kb Half-Life at pH 8: 5.537 days Kb Half-Life at pH 7: 55.371 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.024 (BCF = 1056) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.556E+005 hours (1.898E+004 days) Half-Life from Model Lake : 4.97E+006 hours (2.071E+005 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.0369 1.79 1000 Water 4.12 360 1000 Soil 35.8 720 1000 Sediment 60.1 3.24e+003 0 Persistence Time: 1.33e+003 hr
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