Try beta.chemspider
- 1 of 3 defined stereocentres
(L-Arginylamino)(1-hydroxy-2-oxo-3-cyclopenten-1-yl)acetic acid
C1C=CC(=O)C1(C(C(=O)O)NC(=O)[C@H](CCCNC(=N)N)N)O
InChI=1S/C13H21N5O5/c14-7(3-2-6-17-12(15)16)10(20)18-9(11(21)22)13(23)5-1-4-8(13)19/h1,4,7,9,23H,2-3,5-6,14H2,(H,18,20)(H,21,22)(H4,15,16,17)/t7-,9?,13?/m0/s1
DUYFQYOHZRZEAZ-AQUGYRSOSA-N
CSID:19981213, http://www.chemspider.com/Chemical-Structure.19981213.html (accessed 07:31, Apr 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) = -3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.42 (Adapted Stein & Brown method) Melting Pt (deg C): 325.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-017 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 1.684e+005 log Kow used: -3.05 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.05 (KowWin est) Log Kaw used: -25.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8513 Biowin2 (Non-Linear Model) : 0.6522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5760 (weeks-months) Biowin4 (Primary Survey Model) : 3.8341 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3437 Biowin6 (MITI Non-Linear Model): 0.0709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6146 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): 3.31E-012 Pa (2.48E-014 mm Hg) Log Koa (Koawin est ): 22.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+005 Octanol/air (Koa) model: 8.65E+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 = 220.7379 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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: -3.05 (estimated) Volatilization from Water: Henry LC: 6.19E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+024 hours (7.13E+022 days) Half-Life from Model Lake : 1.867E+025 hours (7.779E+023 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 8.33e-013 1.11 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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