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- Double-bond stereo
5-Fluoro-3-[(E)-2-nitrovinyl]-1H-indole
c1cc2c(cc1F)c(c[nH]2)/C=C/[N+](=O)[O-]
InChI=1S/C10H7FN2O2/c11-8-1-2-10-9(5-8)7(6-12-10)3-4-13(14)15/h1-6,12H/b4-3+
RFGJWSVNMVSDEH-ONEGZZNKSA-N
CSID:4647224, http://www.chemspider.com/Chemical-Structure.4647224.html (accessed 02:50, May 6, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.08 (Adapted Stein & Brown method) Melting Pt (deg C): 124.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-005 (Modified Grain method) Subcooled liquid VP: 0.000139 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): 215.1 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.791E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -7.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1606 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.5637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1614 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3073 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): 0.0185 Pa (0.000139 mm Hg) Log Koa (Koawin est ): 9.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000162 Octanol/air (Koa) model: 0.00146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00581 Mackay model : 0.0128 Octanol/air (Koa) model: 0.105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5536 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.0736 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.216 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6330 Log Koc: 3.801 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 = 1.001 (BCF = 10.02) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 6.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+006 hours (5.252E+004 days) Half-Life from Model Lake : 1.375E+007 hours (5.729E+005 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.00573 2.41 1000 Water 19.9 900 1000 Soil 80 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.48e+003 hr
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