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- Double-bond stereo
2-[(2E)-2-(4-Hydroxybenzylidene)hydrazino]-5-isopropyl-1,3-thiazol-4(5H)-one
CC(C)C1C(=O)N=C(S1)N/N=C/c2ccc(cc2)O
InChI=1S/C13H15N3O2S/c1-8(2)11-12(18)15-13(19-11)16-14-7-9-3-5-10(17)6-4-9/h3-8,11,17H,1-2H3,(H,15,16,18)/b14-7+
ZCCLEORJIOEWAW-VGOFMYFVSA-N
CSID:12934991, http://www.chemspider.com/Chemical-Structure.12934991.html (accessed 02:03, Jul 4, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.52 (Adapted Stein & Brown method) Melting Pt (deg C): 185.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-007 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): 3258 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72410 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -14.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7313 Biowin2 (Non-Linear Model) : 0.4948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6427 (weeks-months) Biowin4 (Primary Survey Model) : 3.4873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0630 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2826 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 15.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 1.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.7196 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.255E+005 Log Koc: 5.099 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 = 0.460 (BCF = 2.887) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.117E+012 hours (2.965E+011 days) Half-Life from Model Lake : 7.764E+013 hours (3.235E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.49e-008 2.07 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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