Try beta.chemspider
- Charge
- Double-bond stereo
- 2 of 2 defined stereocentres
6-({(E)-2-[(6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]vinyl}sulfanyl)-1-(2-amino-2-oxoethyl)-1H-imidazo[1,2-b]pyridazin-4-ium
O=C4N3/C(=C(/C=C/Sc1n[n+]2c(cc1)n(cc2)CC(=O)N)CS[C@@H]3[C@@H]4N)C(=O)O
InChI=1S/C17H16N6O4S2/c18-10(24)7-21-4-5-22-12(21)2-1-11(20-22)28-6-3-9-8-29-16-13(19)15(25)23(16)14(9)17(26)27/h1-6,13,16H,7-8,19H2,(H2-,18,24,26,27)/p+1/b6-3+/t13-,16-/m1/s1
ZWHNYFNNFZKNDA-IBDJJKOYSA-O
CSID:9011779, http://www.chemspider.com/Chemical-Structure.9011779.html (accessed 16:20, May 11, 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) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 800.18 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-020 (Modified Grain method) Subcooled liquid VP: 3.23E-016 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): 102.7 log Kow used: -0.04 (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 Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.491E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.04 (KowWin est) Log Kaw used: -20.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1885 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5241 (weeks-months) Biowin4 (Primary Survey Model) : 4.0635 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0325 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4795 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): 4.31E-014 Pa (3.23E-016 mm Hg) Log Koa (Koawin est ): 20.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E+007 Octanol/air (Koa) model: 8.59E+007 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 = 366.2149 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.029 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 208.2 Log Koc: 2.318 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: -0.04 (estimated) Volatilization from Water: Henry LC: 6.37E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+019 hours (7.964E+017 days) Half-Life from Model Lake : 2.085E+020 hours (8.688E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.76e-006 0.618 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 981 hr
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