Try beta.chemspider
- Double-bond stereo
(6Z)-6-[4-(2-Methyl-2-propanyl)benzylidene]-3-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-5(6H)-one
CC(C)(C)c1ccc(cc1)/C=c\2/c(=O)n3c(nnc3s2)c4ccccc4
InChI=1S/C21H19N3OS/c1-21(2,3)16-11-9-14(10-12-16)13-17-19(25)24-18(22-23-20(24)26-17)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13-
OAFPJLKVIONHTJ-LGMDPLHJSA-N
CSID:895760, http://www.chemspider.com/Chemical-Structure.895760.html (accessed 05:33, Jul 9, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.70 (Adapted Stein & Brown method) Melting Pt (deg C): 218.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-008 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): 0.1085 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.304E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5196 Biowin2 (Non-Linear Model) : 0.1142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2103 (months ) Biowin4 (Primary Survey Model) : 3.1777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2142 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4511 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 13.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 17.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.4429 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.339 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+006 Log Koc: 6.034 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 = 3.526 (BCF = 3358) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.07E+007 hours (4.46E+005 days) Half-Life from Model Lake : 1.168E+008 hours (4.865E+006 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0197 4.42 1000 Water 4.5 1.44e+003 1000 Soil 57.7 2.88e+003 1000 Sediment 37.8 1.3e+004 0 Persistence Time: 3.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight