Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (6R)-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide
O=S2(=O)C\C(=C(/N1C(=O)C[C@H]12)C(=O)OC(C)(C)C)CSc3nnnn3C
InChI=1S/C14H19N5O5S2/c1-14(2,3)24-12(21)11-8(6-25-13-15-16-17-18(13)4)7-26(22,23)10-5-9(20)19(10)11/h10H,5-7H2,1-4H3/t10-/m1/s1
FGYMYPQRSSPXKX-SNVBAGLBSA-N
CSID:9091668, http://www.chemspider.com/Chemical-Structure.9091668.html (accessed 00:37, May 20, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.84 (Adapted Stein & Brown method) Melting Pt (deg C): 237.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 354.3 log Kow used: 1.09 (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: Acrylates Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.722E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -13.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7568 Biowin2 (Non-Linear Model) : 0.9134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1859 (months ) Biowin4 (Primary Survey Model) : 3.5495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1587 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3870 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 14.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9432 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.136 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4342 Log Koc: 3.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.456E-004 L/mol-sec Kb Half-Life at pH 8: 29.457 years Kb Half-Life at pH 7: 294.572 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.136 (BCF = 1.369) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.414E+012 hours (1.006E+011 days) Half-Life from Model Lake : 2.633E+013 hours (1.097E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.12e-006 1.41 1000 Water 42.1 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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