Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2R)-2-[(R)-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=C)CS2)C(=O)O)C(=O)O
InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
ZRDXEERHKBZJMY-KTFFUYHOSA-N
CSID:4883430, http://www.chemspider.com/Chemical-Structure.4883430.html (accessed 05:58, Jun 1, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.29 (Adapted Stein & Brown method) Melting Pt (deg C): 295.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-016 (Modified Grain method) Subcooled liquid VP: 6.35E-013 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): 6.562 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22480 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 : 1.26E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.057E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -22.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6725 Biowin2 (Non-Linear Model) : 0.3119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8256 (weeks ) Biowin4 (Primary Survey Model) : 4.1195 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1840 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2045 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): 8.47E-011 Pa (6.35E-013 mm Hg) Log Koa (Koawin est ): 25.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+004 Octanol/air (Koa) model: 5.11E+012 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 = 97.9528 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.310 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 : 8580 Log Koc: 3.933 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: 3.03 (estimated) Volatilization from Water: Henry LC: 1.26E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.448E+020 hours (3.937E+019 days) Half-Life from Model Lake : 1.031E+022 hours (4.295E+020 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 6.85e-011 2.36 1000 Water 16.8 360 1000 Soil 82.9 720 1000 Sediment 0.297 3.24e+003 0 Persistence Time: 775 hr
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