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N-(2-{[3-(3,4-Dimethoxyphenyl)acryloyl]oxy}ethyl)-N,N-dimethyl-1-adamantanaminium
C[N+](C)(CCOC(=O)C=Cc1ccc(c(c1)OC)OC)C23CC4CC(C2)CC(C4)C3
InChI=1S/C25H36NO4/c1-26(2,25-15-19-11-20(16-25)13-21(12-19)17-25)9-10-30-24(27)8-6-18-5-7-22(28-3)23(14-18)29-4/h5-8,14,19-21H,9-13,15-17H2,1-4H3/q+1
YFVFIYUWTOMHFD-UHFFFAOYSA-N
CSID:2389043, http://www.chemspider.com/Chemical-Structure.2389043.html (accessed 20:56, Apr 26, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.06 (Adapted Stein & Brown method) Melting Pt (deg C): 268.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-014 (Modified Grain method) Subcooled liquid VP: 2.34E-011 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): 72.78 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00094362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.740E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -16.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8042 Biowin2 (Non-Linear Model) : 0.9816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0949 (months ) Biowin4 (Primary Survey Model) : 3.4794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5645 Biowin6 (MITI Non-Linear Model): 0.2122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7093 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): 3.12E-009 Pa (2.34E-011 mm Hg) Log Koa (Koawin est ): 18.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 962 Octanol/air (Koa) model: 3.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2475 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.9075 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.865E+004 Log Koc: 4.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.934E+014 hours (4.139E+013 days) Half-Life from Model Lake : 1.084E+016 hours (4.516E+014 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 6.78e-007 3.09 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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