Try beta.chemspider
Benzyl 4-[(1,3-benzodioxol-5-ylmethyl)carbamoyl]-1-piperidinecarboxylate
c1ccc(cc1)COC(=O)N2CCC(CC2)C(=O)NCc3ccc4c(c3)OCO4
InChI=1S/C22H24N2O5/c25-21(23-13-17-6-7-19-20(12-17)29-15-28-19)18-8-10-24(11-9-18)22(26)27-14-16-4-2-1-3-5-16/h1-7,12,18H,8-11,13-15H2,(H,23,25)
GNZVVDNBOPDJNZ-UHFFFAOYSA-N
CSID:2089699, http://www.chemspider.com/Chemical-Structure.2089699.html (accessed 19:24, Aug 8, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.21 (Adapted Stein & Brown method) Melting Pt (deg C): 239.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-012 (Modified Grain method) Subcooled liquid VP: 8.95E-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): 41.22 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 580.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.391E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2819 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2268 (months ) Biowin4 (Primary Survey Model) : 3.6602 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2167 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2678 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): 1.19E-007 Pa (8.95E-010 mm Hg) Log Koa (Koawin est ): 13.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.1 Octanol/air (Koa) model: 7.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.5276 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.804 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 1630 Log Koc: 3.212 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.056E-011 L/mol-sec Kb Half-Life at pH 8: 4.344E+008 years Kb Half-Life at pH 7: 4.344E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.007 (BCF = 10.16) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.252E+009 hours (3.855E+008 days) Half-Life from Model Lake : 1.009E+011 hours (4.205E+009 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.00123 0.621 1000 Water 19.1 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 2.03e+003 hr
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