Try beta.chemspider
- Double-bond stereo
(2Z,5Z)-5-(4-Hydroxybenzylidene)-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-1,3-thiazolidin-4-one
COc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccc(cc3)O)/S2)c4ccc(cc4)OC
InChI=1S/C24H20N2O4S/c1-29-20-11-5-17(6-12-20)25-24-26(18-7-13-21(30-2)14-8-18)23(28)22(31-24)15-16-3-9-19(27)10-4-16/h3-15,27H,1-2H3/b22-15-,25-24-
TZTPTHOIVTXCFJ-YWROOUKNSA-N
CSID:1289821, http://www.chemspider.com/Chemical-Structure.1289821.html (accessed 12:22, May 2, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.68 (Adapted Stein & Brown method) Melting Pt (deg C): 264.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-015 (Modified Grain method) Subcooled liquid VP: 2.88E-012 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): 4.454 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.790E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -17.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1314 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1293 (months ) Biowin4 (Primary Survey Model) : 3.6231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1124 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6729 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): 3.84E-010 Pa (2.88E-012 mm Hg) Log Koa (Koawin est ): 20.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E+003 Octanol/air (Koa) model: 1.61E+008 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 = 100.0858 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 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 : 4.327E+005 Log Koc: 5.636 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 = 2.198 (BCF = 157.9) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.69E+015 hours (2.371E+014 days) Half-Life from Model Lake : 6.207E+016 hours (2.586E+015 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 5.7e-007 2.15 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight