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2-Allyl-5,5-dimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl acetate
CCCCCC(C)C(C)c1cc2c(c(c1)OC(=O)C)C3=C(CCN(C3)CC=C)C(O2)(C)C
InChI=1S/C28H41NO3/c1-8-10-11-12-19(3)20(4)22-16-25(31-21(5)30)27-23-18-29(14-9-2)15-13-24(23)28(6,7)32-26(27)17-22/h9,16-17,19-20H,2,8,10-15,18H2,1,3-7H3
CWNUMNCFXZZXKT-UHFFFAOYSA-N
CSID:2307851, http://www.chemspider.com/Chemical-Structure.2307851.html (accessed 09:29, 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) = 8.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.23 (Adapted Stein & Brown method) Melting Pt (deg C): 205.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-010 (Modified Grain method) Subcooled liquid VP: 6.86E-008 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): 0.0007734 log Kow used: 8.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00096941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.343E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.62 (KowWin est) Log Kaw used: -6.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6182 Biowin2 (Non-Linear Model) : 0.8275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0663 (months ) Biowin4 (Primary Survey Model) : 3.2786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2093 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9070 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): 9.15E-006 Pa (6.86E-008 mm Hg) Log Koa (Koawin est ): 14.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.1779 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.268 Min Ozone Reaction: OVERALL Ozone Rate Constant = 89.924995 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.351 Min Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.326E+006 Log Koc: 6.367 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.164E+000 L/mol-sec Kb Half-Life at pH 8: 6.893 days Kb Half-Life at pH 7: 68.926 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.596 (BCF = 394.5) log Kow used: 8.62 (estimated) Volatilization from Water: Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.094E+004 hours (3789 days) Half-Life from Model Lake : 9.922E+005 hours (4.134E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00229 0.227 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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