Methyl beta-acetoxy-N-acetyl-2-nitrophenylalaninate
CC(=O)NC(C(c1ccccc1[N+](=O)[O-])OC(=O)C)C(=O)OC
InChI=1S/C14H16N2O7/c1-8(17)15-12(14(19)22-3)13(23-9(2)18)10-6-4-5-7-11(10)16(20)21/h4-7,12-13H,1-3H3,(H,15,17)
KTSATNYJOVLCHN-UHFFFAOYSA-N
CSID:3841898, http://www.chemspider.com/Chemical-Structure.3841898.html (accessed 17:04, Mar 28, 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) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.83 (Adapted Stein & Brown method) Melting Pt (deg C): 179.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 4.18E-007 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): 815.9 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.387E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8466 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5391 (weeks-months) Biowin4 (Primary Survey Model) : 3.9348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3476 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3554 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): 5.57E-005 Pa (4.18E-007 mm Hg) Log Koa (Koawin est ): 14.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0538 Octanol/air (Koa) model: 28.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.66 Mackay model : 0.812 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2907 E-12 cm3/molecule-sec Half-Life = 0.805 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.657 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.8 Log Koc: 2.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.167E-002 L/mol-sec Kb Half-Life at pH 8: 130.089 days Kb Half-Life at pH 7: 3.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.75 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.011E+011 hours (3.755E+010 days) Half-Life from Model Lake : 9.831E+012 hours (4.096E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.6e-008 19.3 1000 Water 42.9 900 1000 Soil 57 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight