1-(1H-Indol-4-yloxy)-3-({2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol
CC(C)(CNCC(COc1cccc2c1cc[nH]2)O)Nc3ccc(c4c3non4)[N+](=O)[O-]
InChI=1S/C21H24N6O5/c1-21(2,24-16-6-7-17(27(29)30)20-19(16)25-32-26-20)12-22-10-13(28)11-31-18-5-3-4-15-14(18)8-9-23-15/h3-9,13,22-24,28H,10-12H2,1-2H3
HQIRPVWXZSEHFA-UHFFFAOYSA-N
CSID:2340127, http://www.chemspider.com/Chemical-Structure.2340127.html (accessed 02:21, Nov 29, 2023)
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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.52 (Adapted Stein & Brown method) Melting Pt (deg C): 272.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-017 (Modified Grain method) Subcooled liquid VP: 1.84E-014 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): 0.7279 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 933.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.755E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -22.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2596 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8354 (months ) Biowin4 (Primary Survey Model) : 3.0919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3303 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4170 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): 2.45E-012 Pa (1.84E-014 mm Hg) Log Koa (Koawin est ): 26.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+006 Octanol/air (Koa) model: 2.96E+013 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 = 302.1230 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.490 Min 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 : 4.438E+004 Log Koc: 4.647 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 = 1.598 (BCF = 39.6) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.37E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.969E+020 hours (3.737E+019 days) Half-Life from Model Lake : 9.784E+021 hours (4.077E+020 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 5.98e-010 0.85 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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