Try beta.chemspider
- Double-bond stereo
N-[(5Z)-5-(1-Butyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CCCCN1c2ccccc2/C(=C/3\C(=O)N(C(=S)S3)NC(=O)c4ccccc4O)/C1=O
InChI=1S/C22H19N3O4S2/c1-2-3-12-24-15-10-6-4-8-13(15)17(20(24)28)18-21(29)25(22(30)31-18)23-19(27)14-9-5-7-11-16(14)26/h4-11,26H,2-3,12H2,1H3,(H,23,27)/b18-17-
HNBJEIGFAYWREY-ZCXUNETKSA-N
CSID:1469063, http://www.chemspider.com/Chemical-Structure.1469063.html (accessed 23:29, Jul 6, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.38 (Adapted Stein & Brown method) Melting Pt (deg C): 342.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-021 (Modified Grain method) Subcooled liquid VP: 3.94E-017 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): 7.521 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72170 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Acrylamides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.569E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -15.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9660 Biowin2 (Non-Linear Model) : 0.8821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4974 (weeks-months) Biowin4 (Primary Survey Model) : 3.7076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7338 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): 5.25E-015 Pa (3.94E-017 mm Hg) Log Koa (Koawin est ): 18.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+008 Octanol/air (Koa) model: 9.95E+005 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 = 85.3086 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 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 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 : 5503 Log Koc: 3.741 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 = 1.874 (BCF = 74.78) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.446E+013 hours (3.936E+012 days) Half-Life from Model Lake : 1.03E+015 hours (4.294E+013 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0911 2.45 1000 Water 17.4 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.866 8.1e+003 0 Persistence Time: 1.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight