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3-[1-(2-Furyl)-2-nitroethyl]-2-phenyl-1H-indole
c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[O-])c4ccco4
InChI=1S/C20H16N2O3/c23-22(24)13-16(18-11-6-12-25-18)19-15-9-4-5-10-17(15)21-20(19)14-7-2-1-3-8-14/h1-12,16,21H,13H2
RYOZXDJCTOEOFN-UHFFFAOYSA-N
CSID:2630465, http://www.chemspider.com/Chemical-Structure.2630465.html (accessed 00:38, May 10, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.42 (Adapted Stein & Brown method) Melting Pt (deg C): 214.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-008 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): 0.1758 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.423E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -9.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7721 Biowin2 (Non-Linear Model) : 0.6605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4119 (weeks-months) Biowin4 (Primary Survey Model) : 3.3046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1384 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1463 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 14.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.8738 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.681 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.151E+006 Log Koc: 6.498 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 = 3.144 (BCF = 1392) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 4.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.325E+008 hours (9.689E+006 days) Half-Life from Model Lake : 2.537E+009 hours (1.057E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0015 0.856 1000 Water 8.37 900 1000 Soil 72.9 1.8e+003 1000 Sediment 18.7 8.1e+003 0 Persistence Time: 2.17e+003 hr
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