- Double-bond stereo
4-[(E)-2-(4-Chlorophenyl)vinyl]pyridine 1-oxide
c1cc(ccc1/C=C/c2cc[n+](cc2)[O-])Cl
InChI=1S/C13H10ClNO/c14-13-5-3-11(4-6-13)1-2-12-7-9-15(16)10-8-12/h1-10H/b2-1+
YAWLXRCZTIGJGI-OWOJBTEDSA-N
CSID:613352, http://www.chemspider.com/Chemical-Structure.613352.html (accessed 05:06, Apr 19, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.33 (Adapted Stein & Brown method) Melting Pt (deg C): 122.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-006 (Modified Grain method) Subcooled liquid VP: 2.57E-005 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): 30.18 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.810E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4543 Biowin2 (Non-Linear Model) : 0.0902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4784 (weeks-months) Biowin4 (Primary Survey Model) : 3.3467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1042 Biowin6 (MITI Non-Linear Model): 0.0325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4767 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): 0.00343 Pa (2.57E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000875 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0307 Mackay model : 0.0655 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.1774 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.7774 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.206 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.951 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): 0.0481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.09E+004 Log Koc: 4.037 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 = 1.995 (BCF = 98.86) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.81E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.178E+004 hours (1324 days) Half-Life from Model Lake : 3.469E+005 hours (1.445E+004 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0497 1.46 1000 Water 16.6 900 1000 Soil 82.2 1.8e+003 1000 Sediment 1.2 8.1e+003 0 Persistence Time: 1.17e+003 hr
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