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- 2 of 2 defined stereocentres
L-Asparaginylglycyl-L-asparagine
O=C(N[C@H](C(=O)O)CC(=O)N)CNC(=O)[C@@H](N)CC(=O)N
InChI=1S/C10H17N5O6/c11-4(1-6(12)16)9(19)14-3-8(18)15-5(10(20)21)2-7(13)17/h4-5H,1-3,11H2,(H2,12,16)(H2,13,17)(H,14,19)(H,15,18)(H,20,21)/t4-,5-/m0/s1
DXVMJJNAOVECBA-WHFBIAKZSA-N
CSID:8119873, http://www.chemspider.com/Chemical-Structure.8119873.html (accessed 04:40, Jun 1, 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) = -6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.70 (Adapted Stein & Brown method) Melting Pt (deg C): 340.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-018 (Modified Grain method) Subcooled liquid VP: 2.35E-014 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: -6.08 (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 : 3.21E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.394E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.08 (KowWin est) Log Kaw used: -27.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6703 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7012 (weeks-months) Biowin4 (Primary Survey Model) : 4.6608 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5778 Biowin6 (MITI Non-Linear Model): 0.3215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3251 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): 3.13E-012 Pa (2.35E-014 mm Hg) Log Koa (Koawin est ): 21.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+005 Octanol/air (Koa) model: 1.56E+009 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 = 119.0239 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 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 : 99.32 Log Koc: 1.997 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: -6.08 (estimated) Volatilization from Water: Henry LC: 3.21E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.176E+026 hours (1.323E+025 days) Half-Life from Model Lake : 3.465E+027 hours (1.444E+026 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 5.09e-015 2.16 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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