Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(3S)-1-hydroxy-2,2-dimethyl-4-oxo-3-azetidinyl]amino}-2-oxoethylidene]amino}oxy)acetic acid
Nc1nc(cs1)\C(=N\OCC(O)=O)C(=O)N[C@@H]2C(=O)N(O)C2(C)C
InChI=1S/C12H15N5O6S/c1-12(2)8(10(21)17(12)22)15-9(20)7(16-23-3-6(18)19)5-4-24-11(13)14-5/h4,8,22H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-7-/t8-/m1/s1
RLVQZRIKBKDPQM-QWFSEIHXSA-N
CSID:10549552, http://www.chemspider.com/Chemical-Structure.10549552.html (accessed 13:11, May 30, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.49 (Adapted Stein & Brown method) Melting Pt (deg C): 284.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-018 (Modified Grain method) Subcooled liquid VP: 2.73E-015 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): 1004 log Kow used: -0.66 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.695E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -23.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4426 Biowin2 (Non-Linear Model) : 0.0862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3728 (weeks-months) Biowin4 (Primary Survey Model) : 3.6614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0623 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3462 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): 3.64E-013 Pa (2.73E-015 mm Hg) Log Koa (Koawin est ): 22.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+006 Octanol/air (Koa) model: 7.96E+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 = 28.5884 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.490 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 : 140.7 Log Koc: 2.148 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: -0.66 (estimated) Volatilization from Water: Henry LC: 1.65E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.708E+021 hours (2.795E+020 days) Half-Life from Model Lake : 7.317E+022 hours (3.049E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.55e-009 8.98 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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