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- Double-bond stereo
9-[(E)-2-(4-Nitrophenyl)vinyl]anthracene
c1ccc2c(c1)cc3ccccc3c2/C=C/c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C22H15NO2/c24-23(25)19-12-9-16(10-13-19)11-14-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-15H/b14-11+
UPYXQXXAUPVWFL-SDNWHVSQSA-N
CSID:4527710, http://www.chemspider.com/Chemical-Structure.4527710.html (accessed 07:30, Apr 25, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.10 (Adapted Stein & Brown method) Melting Pt (deg C): 284.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-018 (Modified Grain method) Subcooled liquid VP: 2.81E-015 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): 0.09688 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.662E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -16.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5922 Biowin2 (Non-Linear Model) : 0.1644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4779 (weeks-months) Biowin4 (Primary Survey Model) : 3.3769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1489 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9893 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): 3.75E-013 Pa (2.81E-015 mm Hg) Log Koa (Koawin est ): 20.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+006 Octanol/air (Koa) model: 1.44E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.3982 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.9982 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.258 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.209E+006 Log Koc: 6.344 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 = 2.760 (BCF = 575.4) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.199E+014 hours (3.416E+013 days) Half-Life from Model Lake : 8.945E+015 hours (3.727E+014 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0051 1.21 1000 Water 10.6 900 1000 Soil 81.6 1.8e+003 1000 Sediment 7.77 8.1e+003 0 Persistence Time: 1.85e+003 hr
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