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- Double-bond stereo
3-{2-[(2E)-2-(4-Nitrobenzylidene)hydrazino]-1,3-thiazol-4-yl}-2H-chromen-2-one
[O-][N+](=O)c4ccc(/C=N/Nc1nc(cs1)\C2=C\c3ccccc3OC2=O)cc4
InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-11H,(H,21,22)/b20-10+
NZRHBPFXGMWXIU-KEBDBYFISA-N
CSID:7867795, http://www.chemspider.com/Chemical-Structure.7867795.html (accessed 12:09, Apr 24, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.37 (Adapted Stein & Brown method) Melting Pt (deg C): 251.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-013 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 2.105 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -14.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4299 Biowin2 (Non-Linear Model) : 0.2704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3027 (weeks-months) Biowin4 (Primary Survey Model) : 3.4022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2287 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1054 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): 2.83E-008 Pa (2.12E-010 mm Hg) Log Koa (Koawin est ): 17.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 106 Octanol/air (Koa) model: 1.8E+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 = 36.9801 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.471 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 1.367E+005 Log Koc: 5.136 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 = 1.842 (BCF = 69.58) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 6.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+013 hours (7.256E+011 days) Half-Life from Model Lake : 1.9E+014 hours (7.915E+012 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 3.55e-006 0.943 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.542 8.1e+003 0 Persistence Time: 1.82e+003 hr
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