Try beta.chemspider
- Double-bond stereo
5-({(5Z)-5-[(2E)-3-(2-Nitrophenyl)-2-propen-1-ylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)isophthalic acid
c1ccc(c(c1)/C=C/C=C\2/C(=O)N=C(S2)Nc3cc(cc(c3)C(=O)O)C(=O)O)[N+](=O)[O-]
InChI=1S/C20H13N3O7S/c24-17-16(7-3-5-11-4-1-2-6-15(11)23(29)30)31-20(22-17)21-14-9-12(18(25)26)8-13(10-14)19(27)28/h1-10H,(H,25,26)(H,27,28)(H,21,22,24)/b5-3+,16-7-
VDZUZKQSHIFDQN-JLJGJNDSSA-N
CSID:11943550, http://www.chemspider.com/Chemical-Structure.11943550.html (accessed 01:32, May 3, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.48 (Adapted Stein & Brown method) Melting Pt (deg C): 305.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-016 (Modified Grain method) Subcooled liquid VP: 1.72E-013 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): 0.6502 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031593 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 : 2.30E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.103E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -23.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3533 Biowin2 (Non-Linear Model) : 0.0572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0993 (months ) Biowin4 (Primary Survey Model) : 3.0125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1103 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0132 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): 2.29E-011 Pa (1.72E-013 mm Hg) Log Koa (Koawin est ): 26.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+005 Octanol/air (Koa) model: 9.48E+013 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 = 72.6439 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 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 : 1.502E+005 Log Koc: 5.177 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: 3.56 (estimated) Volatilization from Water: Henry LC: 2.3E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.336E+021 hours (2.223E+020 days) Half-Life from Model Lake : 5.821E+022 hours (2.425E+021 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 1.34e-011 1.57 1000 Water 9.09 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.911 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight