Try beta.chemspider
- Double-bond stereo
4-{(E)-[2-(Hydroxyamino)-4-oxo-1,3-thiazol-5(4H)-ylidene]methyl}benzoic acid
c1cc(ccc1/C=C/2\C(=O)N=C(S2)NO)C(=O)O
InChI=1S/C11H8N2O4S/c14-9-8(18-11(12-9)13-17)5-6-1-3-7(4-2-6)10(15)16/h1-5,17H,(H,15,16)(H,12,13,14)/b8-5+
SETALDXQAXSUPF-VMPITWQZSA-N
CSID:4596642, http://www.chemspider.com/Chemical-Structure.4596642.html (accessed 14:30, May 20, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.41 (Adapted Stein & Brown method) Melting Pt (deg C): 213.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-010 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): 4932 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13664 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 : 8.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.093E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -18.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7986 Biowin2 (Non-Linear Model) : 0.8427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7031 (weeks-months) Biowin4 (Primary Survey Model) : 3.4742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3420 Biowin6 (MITI Non-Linear Model): 0.1044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6464 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): 2.11E-008 Pa (1.58E-010 mm Hg) Log Koa (Koawin est ): 19.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 3.61E+006 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 = 96.3138 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.333 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2084 Log Koc: 3.319 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: 0.70 (estimated) Volatilization from Water: Henry LC: 8.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.144E+017 hours (4.766E+015 days) Half-Life from Model Lake : 1.248E+018 hours (5.2E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 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 8.82e-010 2.22 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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