- Double-bond stereo
1-(3-{(E)-[(5-Nitro-2-thienyl)methylene]amino}phenyl)ethanone
CC(=O)c1cccc(c1)/N=C/c2ccc(s2)[N+](=O)[O-]
InChI=1S/C13H10N2O3S/c1-9(16)10-3-2-4-11(7-10)14-8-12-5-6-13(19-12)15(17)18/h2-8H,1H3/b14-8+
FSJQOQXXKBMRBY-RIYZIHGNSA-N
CSID:595024, http://www.chemspider.com/Chemical-Structure.595024.html (accessed 11:39, Mar 28, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.32 (Adapted Stein & Brown method) Melting Pt (deg C): 161.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-006 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): 49.59 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 296.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.696E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -7.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3188 Biowin2 (Non-Linear Model) : 0.0209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4009 (weeks-months) Biowin4 (Primary Survey Model) : 3.3214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1338 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3889 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 10.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 0.00518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8176 E-12 cm3/molecule-sec Half-Life = 1.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3636 Log Koc: 3.561 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 = 0.400 (BCF = 2.514) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 3.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.525E+006 hours (1.052E+005 days) Half-Life from Model Lake : 2.755E+007 hours (1.148E+006 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0037 37.7 1000 Water 15.9 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.65e+003 hr
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