Try beta.chemspider
- Double-bond stereo
3-[(4Z)-4-[(2E,4Z)-4-(3-Ethyl-4-oxo-2-thioxo-1,3-oxazolidin-5-ylidene)-2-buten-1-ylidene]-1(4H)-quinolinyl]-1-propanesulfonic acid
CCN1C(=O)/C(=C/C=C/C=C\2/C=CN(c3c2cccc3)CCCS(=O)(=O)O)/OC1=S
InChI=1S/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)29)11-6-3-8-16-12-14-22(13-7-15-30(25,26)27)18-10-5-4-9-17(16)18/h3-6,8-12,14H,2,7,13,15H2,1H3,(H,25,26,27)/b6-3+,16-8-,19-11-
JLLWEASFMYXWPS-QOSSCOQVSA-N
CSID:4947804, http://www.chemspider.com/Chemical-Structure.4947804.html (accessed 15:28, Apr 25, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.86 (Adapted Stein & Brown method) Melting Pt (deg C): 301.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-019 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.4183 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 111.51 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 : 3.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.304E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -14.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6482 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0960 (months ) Biowin4 (Primary Survey Model) : 3.2981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3064 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6051 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): 2.67E-014 Pa (2E-016 mm Hg) Log Koa (Koawin est ): 16.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+008 Octanol/air (Koa) model: 1.32E+004 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 = 214.4386 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.770000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.997 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 : 79.52 Log Koc: 1.900 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: 1.84 (estimated) Volatilization from Water: Henry LC: 3.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.915E+013 hours (1.631E+012 days) Half-Life from Model Lake : 4.271E+014 hours (1.78E+013 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.0328 0.748 1000 Water 33.1 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 1.04e+003 hr
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