- 3 of 3 defined stereocentres
(2S,5R,6S)-6-Ammonio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
O=C([O-])[C@@H]1N2C(=O)[C@@H]([C@H]2SC1(C)C)[NH3+]
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
NGHVIOIJCVXTGV-RVJQKOHUSA-N
CSID:5380971, http://www.chemspider.com/Chemical-Structure.5380971.html (accessed 18:33, Oct 4, 2023)
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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.01 (Adapted Stein & Brown method) Melting Pt (deg C): 296.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 1.92E-006 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): 1.111e+004 log Kow used: 0.60 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.687E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -11.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8973 Biowin2 (Non-Linear Model) : 0.9346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8440 (weeks ) Biowin4 (Primary Survey Model) : 4.0166 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5156 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2572 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000256 Pa (1.92E-006 mm Hg) Log Koa (Koawin est ): 12.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 0.851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.297 Mackay model : 0.484 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2702 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.75 Log Koc: 1.070 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: 0.60 (estimated) Volatilization from Water: Henry LC: 2.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.064E+010 hours (1.277E+009 days) Half-Life from Model Lake : 3.343E+011 hours (1.393E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.31e-006 3.12 1000 Water 37 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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