Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-nitro-L-phenylalaninate
CC(C)(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(cc1)[N+]([O-])=O
InChI=1S/C18H26N2O6/c1-17(2,3)25-15(21)14(19-16(22)26-18(4,5)6)11-12-7-9-13(10-8-12)20(23)24/h7-10,14H,11H2,1-6H3,(H,19,22)/t14-/m0/s1
CIIPFNPETNNJDS-AWEZNQCLSA-N
CSID:8889273, http://www.chemspider.com/Chemical-Structure.8889273.html (accessed 14:20, Apr 30, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.51 (Adapted Stein & Brown method) Melting Pt (deg C): 149.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-007 (Modified Grain method) Subcooled liquid VP: 5.16E-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): 0.2087 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.422E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -9.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2086 Biowin2 (Non-Linear Model) : 0.0770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8143 (months ) Biowin4 (Primary Survey Model) : 3.2579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2011 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0214 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): 0.000688 Pa (5.16E-006 mm Hg) Log Koa (Koawin est ): 14.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00436 Octanol/air (Koa) model: 28.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0060 E-12 cm3/molecule-sec Half-Life = 0.972 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.662 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6162 Log Koc: 3.790 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec Kb Half-Life at pH 8: 1.317 years Kb Half-Life at pH 7: 13.166 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.891 (BCF = 778.3) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 9.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+008 hours (4.89E+006 days) Half-Life from Model Lake : 1.28E+009 hours (5.334E+007 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 4.86e-005 23.3 1000 Water 7.28 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 3.19e+003 hr
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