Dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-(1,3-benzodioxol-5-yl)-1,4-dihydro-3,5-pyridinedicarboxylate
COC(=O)C1=CN(C=C(C1c2ccc3c(c2)OCO3)C(=O)OC)CCOC45CC6CC(C4)CC(C6)C5
InChI=1S/C28H33NO7/c1-32-26(30)21-14-29(5-6-36-28-11-17-7-18(12-28)9-19(8-17)13-28)15-22(27(31)33-2)25(21)20-3-4-23-24(10-20)35-16-34-23/h3-4,10,14-15,17-19,25H,5-9,11-13,16H2,1-2H3
JFWVUNSLOAGLEN-UHFFFAOYSA-N
CSID:3644203, http://www.chemspider.com/Chemical-Structure.3644203.html (accessed 02:46, Apr 20, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.08 (Adapted Stein & Brown method) Melting Pt (deg C): 229.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-011 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.2663 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.799E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -11.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5713 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8915 (months ) Biowin4 (Primary Survey Model) : 3.1200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2309 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1581 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): 4.16E-007 Pa (3.12E-009 mm Hg) Log Koa (Koawin est ): 15.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21 Octanol/air (Koa) model: 1.28E+003 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 = 443.1902 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.377 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.915000 E-17 cm3/molecule-sec Half-Life = 0.096 Days (at 7E11 mol/cm3) Half-Life = 2.308 Hrs 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 : 811.3 Log Koc: 2.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.418 (BCF = 261.7) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 5.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.473E+010 hours (1.031E+009 days) Half-Life from Model Lake : 2.698E+011 hours (1.124E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000105 0.463 1000 Water 8.46 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.87 1.3e+004 0 Persistence Time: 2.92e+003 hr
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