Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
N-(Methoxycarbonyl)-3-(triphenylphosphonio)-L-alanine
COC(=O)N[C@@H](C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)C(=O)O
InChI=1S/C23H22NO4P/c1-28-23(27)24-21(22(25)26)17-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3,(H-,24,25,26,27)/p+1/t21-/m0/s1
ZOPNOHQXLKBUKK-NRFANRHFSA-O
CSID:4891501, http://www.chemspider.com/Chemical-Structure.4891501.html (accessed 05:33, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.34 (Adapted Stein & Brown method) Melting Pt (deg C): 232.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-011 (Modified Grain method) Subcooled liquid VP: 2.16E-009 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): 23.83 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.826E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -16.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0891 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6783 (weeks-months) Biowin4 (Primary Survey Model) : 3.8509 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2458 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0265 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): 2.88E-007 Pa (2.16E-009 mm Hg) Log Koa (Koawin est ): 18.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 2.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.2935 E-12 cm3/molecule-sec Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.61E+005 Log Koc: 5.207 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: 2.86 (estimated) Volatilization from Water: Henry LC: 2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.923E+014 hours (2.468E+013 days) Half-Life from Model Lake : 6.462E+015 hours (2.692E+014 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 9.88e-009 10.6 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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