Try beta.chemspider
- 1 of 1 defined stereocentres
4-(Aminomethyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}phenylalanine
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)CN)C(=O)O
InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
SRHQPVLBHXDZGC-LBPRGKRZSA-N
CSID:18780649, http://www.chemspider.com/Chemical-Structure.18780649.html (accessed 03:37, May 3, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.46 (Adapted Stein & Brown method) Melting Pt (deg C): 306.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3E-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): 1005 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.093E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -13.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7842 Biowin2 (Non-Linear Model) : 0.6095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6041 (weeks-months) Biowin4 (Primary Survey Model) : 3.8236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0529 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0495 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): 4E-006 Pa (3E-008 mm Hg) Log Koa (Koawin est ): 15.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.75 Octanol/air (Koa) model: 964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.8821 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 576.9 Log Koc: 2.761 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: 1.77 (estimated) Volatilization from Water: Henry LC: 3.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.737E+012 hours (1.14E+011 days) Half-Life from Model Lake : 2.986E+013 hours (1.244E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.72e-007 4.76 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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