- 1 of 1 defined stereocentres
N-Methyl-D-aspartic acid
CN[C@H](CC(=O)O)C(=O)O CopyCopied
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 CopyCopied
HOKKHZGPKSLGJE-GSVOUGTGSA-N CopyCopied
CSID:21436, http://www.chemspider.com/Chemical-Structure.21436.html (accessed 14:11, Mar 24, 2017) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.27 (Adapted Stein & Brown method) Melting Pt (deg C): 204.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 0.00013 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): 1e+006 log Kow used: -3.86 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.59e+004 mg/L (21 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7675e+005 mg/L Wat Sol (Exper. database match) = 25900.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.214E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.86 (KowWin est) Log Kaw used: -12.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9767 Biowin2 (Non-Linear Model) : 0.9650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6277 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4499 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6692 Biowin6 (MITI Non-Linear Model): 0.6484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1675 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0173 Pa (0.00013 mm Hg) Log Koa (Koawin est ): 8.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000173 Octanol/air (Koa) model: 3.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00621 Mackay model : 0.0137 Octanol/air (Koa) model: 0.00271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.8102 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.38 Log Koc: 1.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.86 (estimated) Volatilization from Water: Henry LC: 2.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.911E+010 hours (1.213E+009 days) Half-Life from Model Lake : 3.175E+011 hours (1.323E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.68e-007 3.1 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight