- Double-bond stereo
(2E)-3-(1H-Indol-3-yl)-1-(4-nitrophenyl)-2-propen-1-one
c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C17H12N2O3/c20-17(12-5-8-14(9-6-12)19(21)22)10-7-13-11-18-16-4-2-1-3-15(13)16/h1-11,18H/b10-7+
UPQLIOBHXQDWPW-JXMROGBWSA-N
CSID:4499534, http://www.chemspider.com/Chemical-Structure.4499534.html (accessed 12:59, Mar 29, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.17 (Adapted Stein & Brown method) Melting Pt (deg C): 198.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-009 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 5.288 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3102 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3612 (weeks-months) Biowin4 (Primary Survey Model) : 3.2954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1410 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7758 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): 2.05E-005 Pa (1.54E-007 mm Hg) Log Koa (Koawin est ): 14.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.146 Octanol/air (Koa) model: 139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.841 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.6794 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 167.3394 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.545E+004 Log Koc: 4.406 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 = 1.183 (BCF = 15.26) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.673E+009 hours (2.781E+008 days) Half-Life from Model Lake : 7.28E+010 hours (3.033E+009 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 9.5e-006 1.47 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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