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N-{2-[Bis(carboxymethyl)amino]ethyl}-N-(carboxymethyl)glycyl-alpha-asparagine
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)NC(CC(=O)O)C(=O)N)CC(=O)O
InChI=1S/C14H22N4O10/c15-14(28)8(3-10(20)21)16-9(19)4-17(5-11(22)23)1-2-18(6-12(24)25)7-13(26)27/h8H,1-7H2,(H2,15,28)(H,16,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
VUVCQQJJLXUYOW-UHFFFAOYSA-N
CSID:4395877, http://www.chemspider.com/Chemical-Structure.4395877.html (accessed 17:39, May 23, 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) = -6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.32 (Adapted Stein & Brown method) Melting Pt (deg C): 349.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-020 (Modified Grain method) Subcooled liquid VP: 4.98E-016 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): 8.466e+005 log Kow used: -6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.145E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.86 (KowWin est) Log Kaw used: -29.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8546 Biowin2 (Non-Linear Model) : 0.6787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1416 (weeks ) Biowin4 (Primary Survey Model) : 4.6386 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6067 Biowin6 (MITI Non-Linear Model): 0.1587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6862 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): 6.64E-014 Pa (4.98E-016 mm Hg) Log Koa (Koawin est ): 23.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E+007 Octanol/air (Koa) model: 3.34E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.0762 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1735 Log Koc: 3.239 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: -6.86 (estimated) Volatilization from Water: Henry LC: 2.48E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.759E+028 hours (1.983E+027 days) Half-Life from Model Lake : 5.192E+029 hours (2.163E+028 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 3.32e-015 1.29 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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