- Double-bond stereo
2-{(E)-[(4-Phenyl-1,3-thiazol-2-yl)hydrazono]methyl}benzaldehyde
C1=CC=C(C=C1)C2=CSC(=N2)N/N=C/C3=CC=CC=C3C=O
InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
IGARVLMWRSOJOY-VCHYOVAHSA-N
CSID:7904035, http://www.chemspider.com/Chemical-Structure.7904035.html (accessed 01:19, Apr 19, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.15 (Adapted Stein & Brown method) Melting Pt (deg C): 199.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 7.978 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.080E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -11.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0139 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.6058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.1052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2556 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): 1.95E-005 Pa (1.46E-007 mm Hg) Log Koa (Koawin est ): 15.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.154 Octanol/air (Koa) model: 513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.848 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7133 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.65E+004 Log Koc: 4.423 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 = 2.135 (BCF = 136.4) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 5.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+010 hours (7.637E+008 days) Half-Life from Model Lake : 2E+011 hours (8.332E+009 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 3.71e-006 9.26 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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