Try beta.chemspider
- Double-bond stereo
(5E)-2-(4-Propoxyphenyl)-5-(3,4,5-trimethoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CCCOc1ccc(cc1)c2nc3n(n2)c(=O)/c(=C\c4cc(c(c(c4)OC)OC)OC)/s3
InChI=1S/C23H23N3O5S/c1-5-10-31-16-8-6-15(7-9-16)21-24-23-26(25-21)22(27)19(32-23)13-14-11-17(28-2)20(30-4)18(12-14)29-3/h6-9,11-13H,5,10H2,1-4H3/b19-13+
VYOGNTJFMNVBIF-CPNJWEJPSA-N
CSID:1457235, http://www.chemspider.com/Chemical-Structure.1457235.html (accessed 22:08, Jun 5, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.70 (Adapted Stein & Brown method) Melting Pt (deg C): 256.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-013 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.112 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.593E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -13.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0593 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9645 (months ) Biowin4 (Primary Survey Model) : 3.5019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2998 Biowin6 (MITI Non-Linear Model): 0.0269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6357 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): 1.35E-008 Pa (1.01E-010 mm Hg) Log Koa (Koawin est ): 18.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 223 Octanol/air (Koa) model: 4.35E+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 = 243.3479 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 2.608E+006 Log Koc: 6.416 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 = 2.998 (BCF = 996.1) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 8.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+012 hours (5.958E+010 days) Half-Life from Model Lake : 1.56E+013 hours (6.499E+011 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 5.52e-005 0.976 1000 Water 6.88 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 13.5 1.3e+004 0 Persistence Time: 3.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight