N-(Ethoxycarbonyl)valine
CCOC(=O)NC(C(C)C)C(=O)O
InChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)
ZAVWSNSSAROCIB-UHFFFAOYSA-N
CSID:3565162, http://www.chemspider.com/Chemical-Structure.3565162.html (accessed 21:26, Apr 19, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.02 (Adapted Stein & Brown method) Melting Pt (deg C): 82.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000799 (Modified Grain method) Subcooled liquid VP: 0.00282 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): 1.633e+004 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5992e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -8.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8097 Biowin2 (Non-Linear Model) : 0.8781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0989 (weeks ) Biowin4 (Primary Survey Model) : 4.1539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.2507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4784 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): 0.376 Pa (0.00282 mm Hg) Log Koa (Koawin est ): 9.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-006 Octanol/air (Koa) model: 0.00161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000288 Mackay model : 0.000638 Octanol/air (Koa) model: 0.114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0136 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013E+007 hours (8.389E+005 days) Half-Life from Model Lake : 2.196E+008 hours (9.152E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000892 10.7 1000 Water 34.3 360 1000 Soil 65.6 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 611 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight