Try beta.chemspider
(1-Butyl-1H-tetrazol-5-yl)methyl 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoate
CCCCn1c(nnn1)COC(=O)c2ccc(c(c2)OC)OCC(=O)N3CCOCC3
InChI=1S/C20H27N5O6/c1-3-4-7-25-18(21-22-23-25)13-31-20(27)15-5-6-16(17(12-15)28-2)30-14-19(26)24-8-10-29-11-9-24/h5-6,12H,3-4,7-11,13-14H2,1-2H3
QOWYIHCHYJZZDN-UHFFFAOYSA-N
CSID:11001296, http://www.chemspider.com/Chemical-Structure.11001296.html (accessed 23:32, Jun 15, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.71 (Adapted Stein & Brown method) Melting Pt (deg C): 239.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-012 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 108 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.514E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -16.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9504 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5007 (weeks-months) Biowin4 (Primary Survey Model) : 4.0703 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5312 Biowin6 (MITI Non-Linear Model): 0.2352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6078 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): 1.31E-007 Pa (9.79E-010 mm Hg) Log Koa (Koawin est ): 16.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23 Octanol/air (Koa) model: 2.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5580 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 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 : 5530 Log Koc: 3.743 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.371E-001 L/mol-sec Kb Half-Life at pH 8: 33.836 days Kb Half-Life at pH 7: 338.363 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.08 (estimated) Volatilization from Water: Henry LC: 1.97E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.188E+014 hours (2.578E+013 days) Half-Life from Model Lake : 6.75E+015 hours (2.813E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.96e-008 3.54 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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