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- Double-bond stereo
5-[(E)-2-{2-[(4-Fluorobenzyl)oxy]phenyl}vinyl]-3-methyl-4-nitro-1,2-oxazole
Cc1c(c(on1)/C=C/c2ccccc2OCc3ccc(cc3)F)[N+](=O)[O-]
InChI=1S/C19H15FN2O4/c1-13-19(22(23)24)18(26-21-13)11-8-15-4-2-3-5-17(15)25-12-14-6-9-16(20)10-7-14/h2-11H,12H2,1H3/b11-8+
PIMPMFNZIOPWAJ-DHZHZOJOSA-N
CSID:4674101, http://www.chemspider.com/Chemical-Structure.4674101.html (accessed 15:39, May 11, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.13 (Adapted Stein & Brown method) Melting Pt (deg C): 191.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-009 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.1048 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.914E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -8.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3496 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7066 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2531 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4896 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): 4.88E-005 Pa (3.66E-007 mm Hg) Log Koa (Koawin est ): 13.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0615 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.689 Mackay model : 0.831 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.5262 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.1262 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.04E+006 Log Koc: 6.017 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 = 3.227 (BCF = 1686) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 3.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.488E+007 hours (1.453E+006 days) Half-Life from Model Lake : 3.805E+008 hours (1.585E+007 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.000178 1.21 1000 Water 2.75 4.32e+003 1000 Soil 80.6 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 9.62e+003 hr
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