Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-(Aminomethyl)-5-hydroxy-3-oxo-4-(L-seryl-2-carboxy-beta-aspartyl)-2,3-dihydro-1H-pyrrole
C([C@H]1C(=O)C(=C(N1)O)C(=O)CC(C(=O)O)(C(=O)O)NC(=O)[C@H](CO)N)N
InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,16,18,22H,1-3,14-15H2,(H,17,21)(H,23,24)(H,25,26)/t4-,5-/m0/s1
ICQOLJWIBJJFEH-WHFBIAKZSA-N
CSID:17588357, http://www.chemspider.com/Chemical-Structure.17588357.html (accessed 11:34, 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) = -6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.37 (Adapted Stein & Brown method) Melting Pt (deg C): 343.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-023 (Modified Grain method) Subcooled liquid VP: 2.91E-019 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: -6.70 (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 Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.349E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.70 (KowWin est) Log Kaw used: -34.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5336 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1832 (weeks ) Biowin4 (Primary Survey Model) : 4.4751 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9228 Biowin6 (MITI Non-Linear Model): 0.3004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2727 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): 3.88E-017 Pa (2.91E-019 mm Hg) Log Koa (Koawin est ): 27.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+010 Octanol/air (Koa) model: 9.02E+014 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 = 246.0026 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 10 Log Koc: 1.000 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: -6.70 (estimated) Volatilization from Water: Henry LC: 1.33E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.517E+032 hours (3.549E+031 days) Half-Life from Model Lake : 9.291E+033 hours (3.871E+032 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 2.92e-016 0.967 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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