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- Double-bond stereo
(4Z)-4-[(5-Nitro-2-thienyl)methylene]-3-phenyl-1,2-oxazol-5(4H)-one
c1ccc(cc1)C\2=NOC(=O)/C2=C\c3ccc(s3)[N+](=O)[O-]
InChI=1S/C14H8N2O4S/c17-14-11(8-10-6-7-12(21-10)16(18)19)13(15-20-14)9-4-2-1-3-5-9/h1-8H/b11-8-
AIHQQTLRZLEWNT-FLIBITNWSA-N
CSID:4705816, http://www.chemspider.com/Chemical-Structure.4705816.html (accessed 04:54, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.95 (Adapted Stein & Brown method) Melting Pt (deg C): 201.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 6.724 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.932E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -7.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4276 Biowin2 (Non-Linear Model) : 0.1229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3880 (weeks-months) Biowin4 (Primary Survey Model) : 3.3110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3051 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0987 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 10.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 0.0224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 0.642 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8305 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.54E+004 Log Koc: 4.188 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 = 1.888 (BCF = 77.18) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 6.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.655E+006 hours (6.896E+004 days) Half-Life from Model Lake : 1.806E+007 hours (7.523E+005 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0396 4.63 1000 Water 13.2 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.685 8.1e+003 0 Persistence Time: 1.59e+003 hr
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