Try beta.chemspider
- 2 of 2 defined stereocentres
(3S)-3-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxo-1-azetidinesulfonic acid
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3CN(C3=O)S(=O)(=O)O
InChI=1S/C18H21N5O9S/c1-2-21-7-8-22(17(28)16(21)27)18(29)20-13(10-3-5-11(24)6-4-10)14(25)19-12-9-23(15(12)26)33(30,31)32/h3-6,12-13,24H,2,7-9H2,1H3,(H,19,25)(H,20,29)(H,30,31,32)/t12-,13+/m0/s1
NMCHLNSQORAFHJ-QWHCGFSZSA-N
CSID:119594, http://www.chemspider.com/Chemical-Structure.119594.html (accessed 07:19, Apr 24, 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) = -4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 906.43 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-027 (Modified Grain method) Subcooled liquid VP: 1.41E-023 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: -4.69 (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: Imides Neutral Organics Phenols Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.69 (KowWin est) Log Kaw used: -31.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0535 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0788 (months ) Biowin4 (Primary Survey Model) : 3.6008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2641 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9418 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): 1.88E-021 Pa (1.41E-023 mm Hg) Log Koa (Koawin est ): 27.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+015 Octanol/air (Koa) model: 4.59E+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 = 103.5039 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 173.8 Log Koc: 2.240 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: -4.69 (estimated) Volatilization from Water: Henry LC: 2.67E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.822E+030 hours (2.009E+029 days) Half-Life from Model Lake : 5.26E+031 hours (2.192E+030 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 6.24e-010 2.48 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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