- 4 of 4 defined stereocentres
(2S,5R,6R)-6-{[(2R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C
InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
RPBAFSBGYDKNRG-NJBDSQKTSA-N
CSID:64486, http://www.chemspider.com/Chemical-Structure.64486.html (accessed 07:42, Apr 18, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.66 (Adapted Stein & Brown method) Melting Pt (deg C): 324.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-011 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): 346.5 log Kow used: 1.46 (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 : 6.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -13.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0431 Biowin2 (Non-Linear Model) : 0.9687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4911 (weeks-months) Biowin4 (Primary Survey Model) : 4.0270 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2475 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9371 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): 3.2E-009 Pa (2.4E-011 mm Hg) Log Koa (Koawin est ): 15.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 937 Octanol/air (Koa) model: 265 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 = 243.8640 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.194 Min Reaction With Nitrate Radicals May Be Important! 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 : 534.4 Log Koc: 2.728 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: 1.46 (estimated) Volatilization from Water: Henry LC: 6.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.683E+012 hours (7.014E+010 days) Half-Life from Model Lake : 1.836E+013 hours (7.652E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000721 0.309 1000 Water 33.9 900 1000 Soil 66 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.15e+003 hr
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