Try beta.chemspider
- Double-bond stereo
Methyl (2Z)-{(2E)-2-[(4-nitrophenyl)hydrazono]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene}acetate
COC(=O)/C=C\1/C(=O)N(/C(=N\Nc2ccc(cc2)[N+](=O)[O-])/S1)c3ccccc3
InChI=1S/C18H14N4O5S/c1-27-16(23)11-15-17(24)21(13-5-3-2-4-6-13)18(28-15)20-19-12-7-9-14(10-8-12)22(25)26/h2-11,19H,1H3/b15-11-,20-18+
GZPXMJTYLCPFTI-AHHCQKMLSA-N
CSID:12257162, http://www.chemspider.com/Chemical-Structure.12257162.html (accessed 04:50, Jun 1, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.14 (Adapted Stein & Brown method) Melting Pt (deg C): 245.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 4.15E-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): 5.659 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.547E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -16.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7653 Biowin2 (Non-Linear Model) : 0.9681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2572 (weeks-months) Biowin4 (Primary Survey Model) : 3.6038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1097 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5678 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): 5.53E-008 Pa (4.15E-010 mm Hg) Log Koa (Koawin est ): 19.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.2 Octanol/air (Koa) model: 1.07E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3108 E-12 cm3/molecule-sec Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.235 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.391E+004 Log Koc: 4.143 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.422 (BCF = 26.41) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.23E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.618E+015 hours (1.508E+014 days) Half-Life from Model Lake : 3.947E+016 hours (1.645E+015 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 9e-009 8.04 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight