- Charge
- Double-bond stereo
4-({(3E)-3-[(4-Fluorophenyl)hydrazono]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)morpholin-4-ium
Fc1ccc(cc1)N\N=C3\C(=O)N(c2ccccc23)C[NH+]4CCOCC4
InChI=1S/C19H19FN4O2/c20-14-5-7-15(8-6-14)21-22-18-16-3-1-2-4-17(16)24(19(18)25)13-23-9-11-26-12-10-23/h1-8,21H,9-13H2/p+1/b22-18+
SGNFAGGNBZCINO-RELWKKBWSA-O
CSID:5443303, http://www.chemspider.com/Chemical-Structure.5443303.html (accessed 01:47, Apr 19, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.37 (Adapted Stein & Brown method) Melting Pt (deg C): 212.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-010 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 532 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4173.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -11.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5736 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6914 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0874 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2814 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): 3.8E-006 Pa (2.85E-008 mm Hg) Log Koa (Koawin est ): 12.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.789 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.7267 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+004 Log Koc: 4.038 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 = 0.237 (BCF = 1.727) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 8.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.374E+010 hours (5.726E+008 days) Half-Life from Model Lake : 1.499E+011 hours (6.247E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.69e-005 1.25 1000 Water 43.6 4.32e+003 1000 Soil 56.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.81e+003 hr
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