Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl (6R,7S)-3-(acetoxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide
CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)C1)C(=O)OC(C)(C)C
InChI=1S/C15H21NO8S/c1-8(17)23-6-9-7-25(20,21)13-11(22-5)12(18)16(13)10(9)14(19)24-15(2,3)4/h11,13H,6-7H2,1-5H3/t11-,13+/m0/s1
NBHAMBQTQHPTSS-WCQYABFASA-N
CSID:7975522, http://www.chemspider.com/Chemical-Structure.7975522.html (accessed 01:13, Jul 6, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.72 (Adapted Stein & Brown method) Melting Pt (deg C): 195.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 607.6 log Kow used: 1.00 (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 Esters Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.959E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -12.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5960 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3750 (weeks-months) Biowin4 (Primary Survey Model) : 3.8063 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5746 Biowin6 (MITI Non-Linear Model): 0.1497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3926 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 3.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0589 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.166 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): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.474E-001 L/mol-sec Kb Half-Life at pH 8: 23.091 days Kb Half-Life at pH 7: 230.913 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 1.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.099E+010 hours (2.541E+009 days) Half-Life from Model Lake : 6.653E+011 hours (2.772E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.09e-006 1.43 1000 Water 40.6 900 1000 Soil 59.3 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.06e+003 hr
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