Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoic acid
O=C(O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1
ZVAFCKLQJCZGAP-WDEREUQCSA-N
CSID:5374254, http://www.chemspider.com/Chemical-Structure.5374254.html (accessed 22:43, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.15 (Adapted Stein & Brown method) Melting Pt (deg C): 159.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-009 (Modified Grain method) Subcooled liquid VP: 8.13E-008 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): 2169 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2563e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.802E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -11.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8687 Biowin2 (Non-Linear Model) : 0.8653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8653 (weeks ) Biowin4 (Primary Survey Model) : 4.0020 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2236 Biowin6 (MITI Non-Linear Model): 0.1398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1909 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-005 Pa (8.13E-008 mm Hg) Log Koa (Koawin est ): 13.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.277 Octanol/air (Koa) model: 7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6481 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.53 Log Koc: 1.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.091E-006 L/mol-sec Kb Half-Life at pH 8: 3605.720 years Kb Half-Life at pH 7: 3.606E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 2.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.881E+010 hours (1.617E+009 days) Half-Life from Model Lake : 4.234E+011 hours (1.764E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 7.11e-006 7.86 1000 Water 29.5 360 1000 Soil 70.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 649 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight