- 3 of 3 defined stereocentres
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(trifluoromethyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)NS(=O)(=O)C(F)(F)F)C(=O)O)C
InChI=1S/C9H11F3N2O7S2/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12/h3-4,6,13H,1-2H3,(H,16,17)/t3-,4+,6-/m1/s1
MKYKOVWZXOFQAA-ALEPSDHESA-N
CSID:118280, http://www.chemspider.com/Chemical-Structure.118280.html (accessed 21:23, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.16 (Adapted Stein & Brown method) Melting Pt (deg C): 221.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-011 (Modified Grain method) Subcooled liquid VP: 9.5E-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): 716.6 log Kow used: 0.88 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.314E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1450 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9440 (months ) Biowin4 (Primary Survey Model) : 3.4622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0464 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0800 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): 1.27E-006 Pa (9.5E-009 mm Hg) Log Koa (Koawin est ): 14.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37 Octanol/air (Koa) model: 42.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5702 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.09 Log Koc: 1.149 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: 0.88 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+012 hours (4.405E+010 days) Half-Life from Model Lake : 1.153E+013 hours (4.805E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.6e-006 4.79 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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