Try beta.chemspider
- 1 of 1 defined stereocentres
3-Chloro-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine
CC(C)(C)OC(=O)N[C@@H](Cc1cccc(c1)Cl)C(=O)O
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
RCZHBTHQISEPPP-NSHDSACASA-N
CSID:2042195, http://www.chemspider.com/Chemical-Structure.2042195.html (accessed 05:46, Apr 24, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.13 (Adapted Stein & Brown method) Melting Pt (deg C): 152.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-007 (Modified Grain method) Subcooled liquid VP: 9.23E-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): 42.79 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 277.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.286E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -10.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4454 Biowin2 (Non-Linear Model) : 0.0597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3611 (weeks-months) Biowin4 (Primary Survey Model) : 3.6072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0404 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6217 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): 0.00123 Pa (9.23E-006 mm Hg) Log Koa (Koawin est ): 13.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00244 Octanol/air (Koa) model: 5.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0809 Mackay model : 0.163 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7014 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 397.4 Log Koc: 2.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.224E+008 hours (1.76E+007 days) Half-Life from Model Lake : 4.608E+009 hours (1.92E+008 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.99e-005 11.8 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
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