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- Double-bond stereo
({(E)-[1-(2-Amino-1,3-thiazol-4-yl)-2-({2-[(carbamoyloxy)methyl]-4-oxo-1-sulfo-3-azetidinyl}amino)-2-oxoethylidene]amino}oxy)acetic acid
c1c(nc(s1)N)/C(=N\OCC(=O)O)/C(=O)NC2C(N(C2=O)S(=O)(=O)O)COC(=O)N
InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7+
UIMOJFJSJSIGLV-REZTVBANSA-N
CSID:4860439, http://www.chemspider.com/Chemical-Structure.4860439.html (accessed 15:38, Jun 16, 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) = -5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 799.76 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-023 (Modified Grain method) Subcooled liquid VP: 5.13E-020 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): 3.296e+004 log Kow used: -5.57 (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 Aromatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.862E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.57 (KowWin est) Log Kaw used: -29.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6541 Biowin2 (Non-Linear Model) : 0.2355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.8511 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4368 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2126 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): 6.84E-018 Pa (5.13E-020 mm Hg) Log Koa (Koawin est ): 24.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+011 Octanol/air (Koa) model: 3.92E+011 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 = 47.2917 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.714 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 : 49.78 Log Koc: 1.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.57 (estimated) Volatilization from Water: Henry LC: 4.13E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.062E+028 hours (1.276E+027 days) Half-Life from Model Lake : 3.34E+029 hours (1.392E+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 3.2e-011 5.43 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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