Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-[(4-Morpholinylcarbonyl)oxy]-3-phenylpropanoic acid
c1ccc(cc1)C[C@@H](C(=O)O)OC(=O)N2CCOCC2
InChI=1S/C14H17NO5/c16-13(17)12(10-11-4-2-1-3-5-11)20-14(18)15-6-8-19-9-7-15/h1-5,12H,6-10H2,(H,16,17)/t12-/m0/s1
RXSSENVGBNPHJJ-LBPRGKRZSA-N
CSID:169199, http://www.chemspider.com/Chemical-Structure.169199.html (accessed 17:10, May 4, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.17 (Adapted Stein & Brown method) Melting Pt (deg C): 158.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-007 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 2779 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.332E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -12.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6022 Biowin2 (Non-Linear Model) : 0.4114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8383 (weeks ) Biowin4 (Primary Survey Model) : 3.9506 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0340 Biowin6 (MITI Non-Linear Model): 0.0591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2611 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): 0.000784 Pa (5.88E-006 mm Hg) Log Koa (Koawin est ): 13.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00383 Octanol/air (Koa) model: 18.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.234 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8548 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.75 Log Koc: 1.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.547E-016 L/mol-sec Kb Half-Life at pH 8: 4.830E+013 years Kb Half-Life at pH 7: 4.830E+014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 7.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+011 hours (5.524E+009 days) Half-Life from Model Lake : 1.446E+012 hours (6.027E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.85e-007 3.18 1000 Water 30.9 360 1000 Soil 69 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 638 hr
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