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2-Methyl-2-propanyl methyl[3-(6-{2-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]phenyl}-1,3-benzodioxol-5-yl)propyl]carbamate
O=C(OC(C)(C)C)N(C)CCCc1cc4OCOc4cc1c2ccccc2CCOC3OCCCC3
InChI=1S/C29H39NO6/c1-29(2,3)36-28(31)30(4)15-9-11-22-18-25-26(35-20-34-25)19-24(22)23-12-6-5-10-21(23)14-17-33-27-13-7-8-16-32-27/h5-6,10,12,18-19,27H,7-9,11,13-17,20H2,1-4H3
CPACUOAYEQVONJ-UHFFFAOYSA-N
CSID:9527421, http://www.chemspider.com/Chemical-Structure.9527421.html (accessed 21:05, Jul 5, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.87 (Adapted Stein & Brown method) Melting Pt (deg C): 240.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-012 (Modified Grain method) Subcooled liquid VP: 8.11E-010 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): 0.004375 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.008239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.669E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -13.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6046 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3487 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7090 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): 1.08E-007 Pa (8.11E-010 mm Hg) Log Koa (Koawin est ): 19.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.7 Octanol/air (Koa) model: 1.77E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5796 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.072E+004 Log Koc: 4.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.311E-012 L/mol-sec Kb Half-Life at pH 8: 6.634E+009 years Kb Half-Life at pH 7: 6.634E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.009 (BCF = 1.021e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 4.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.918E+012 hours (1.216E+011 days) Half-Life from Model Lake : 3.184E+013 hours (1.327E+012 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 8.04e-007 4.7 1000 Water 1.07 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 39.9 3.89e+004 0 Persistence Time: 1.34e+004 hr
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