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3-(2-Nitro-1-phenylethyl)-2-phenyl-1H-indole
c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[O-])c4ccccc4
InChI=1S/C22H18N2O2/c25-24(26)15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)23-22(21)17-11-5-2-6-12-17/h1-14,19,23H,15H2
OHZDCJJHWPHZJD-UHFFFAOYSA-N
CSID:3603447, http://www.chemspider.com/Chemical-Structure.3603447.html (accessed 13:17, Jun 14, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.77 (Adapted Stein & Brown method) Melting Pt (deg C): 297.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-019 (Modified Grain method) Subcooled liquid VP: 3.38E-016 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): 2.349 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0044602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.886E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -18.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8949 Biowin2 (Non-Linear Model) : 0.9095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months) Biowin4 (Primary Survey Model) : 3.2935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1640 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5567 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): 4.51E-014 Pa (3.38E-016 mm Hg) Log Koa (Koawin est ): 23.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E+007 Octanol/air (Koa) model: 2.63E+010 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 = 221.0835 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.87E+007 Log Koc: 7.272 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 = 2.421 (BCF = 263.3) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.56E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+017 hours (1.766E+016 days) Half-Life from Model Lake : 4.623E+018 hours (1.926E+017 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000108 1.16 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.89 8.1e+003 0 Persistence Time: 1.89e+003 hr
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