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1-(4-Morpholinyl)-2-propanyl 3,4,5-trimethoxybenzoate
CC(CN1CCOCC1)OC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C17H25NO6/c1-12(11-18-5-7-23-8-6-18)24-17(19)13-9-14(20-2)16(22-4)15(10-13)21-3/h9-10,12H,5-8,11H2,1-4H3
UJWFQGRSIXAHQU-UHFFFAOYSA-N
CSID:39432, http://www.chemspider.com/Chemical-Structure.39432.html (accessed 10:49, May 11, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.29 (Adapted Stein & Brown method) Melting Pt (deg C): 154.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-006 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): 8965 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6424.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-014 atm-m3/mole Group Method: 1.99E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.400E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -11.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6033 Biowin2 (Non-Linear Model) : 0.9665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1515 (months ) Biowin4 (Primary Survey Model) : 3.5207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6442 Biowin6 (MITI Non-Linear Model): 0.4475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9192 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 12.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 1.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.4459 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 355.2 Log Koc: 2.550 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.506E-002 L/mol-sec Kb Half-Life at pH 8: 84.388 days Kb Half-Life at pH 7: 2.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.122 (BCF = 1.324) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.99E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.42E+008 hours (2.258E+007 days) Half-Life from Model Lake : 5.913E+009 hours (2.464E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.43e-005 1.05 1000 Water 42.3 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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