Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
1-Acetoxyethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
O=C2N1/C(=C(/C=C\C)CS[C@@H]1[C@@H]2NC(=O)C(=N\O)/c3nc(sc3)N)C(=O)OC(OC(=O)C)C
InChI=1S/C19H21N5O7S2/c1-4-5-10-6-32-17-13(22-15(26)12(23-29)11-7-33-19(20)21-11)16(27)24(17)14(10)18(28)31-9(3)30-8(2)25/h4-5,7,9,13,17,29H,6H2,1-3H3,(H2,20,21)(H,22,26)/b5-4-,23-12-/t9?,13-,17-/m1/s1
KNNUUKGCYYHKDF-JHXJAOOTSA-N
CSID:7852645, http://www.chemspider.com/Chemical-Structure.7852645.html (accessed 17:14, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.03 (Adapted Stein & Brown method) Melting Pt (deg C): 319.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-021 (Modified Grain method) Subcooled liquid VP: 1.07E-017 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): 26.4 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7594e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.272E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -21.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0465 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1412 (months ) Biowin4 (Primary Survey Model) : 3.8932 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0368 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9219 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): 1.43E-015 Pa (1.07E-017 mm Hg) Log Koa (Koawin est ): 23.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+009 Octanol/air (Koa) model: 5.93E+010 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 = 155.2538 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 3683 Log Koc: 3.566 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.097E+000 L/mol-sec Kb Half-Life at pH 8: 7.315 days Kb Half-Life at pH 7: 73.150 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.618 (BCF = 4.152) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.19E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.511E+020 hours (1.046E+019 days) Half-Life from Model Lake : 2.739E+021 hours (1.141E+020 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 9.22e-006 0.541 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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