N-{2-[5-(4-Hydroxyphenyl)-1-methyl-4,8-dioxo-1,4,7,8-tetrahydropyrrolo[3,2-f]indol-3-yl]ethyl}-N-methylformamide
CN1C=C(C2=C1C(=O)C3=C(C2=O)C(=CN3)C4=CC=C(C=C4)O)CCN(C)C=O
InChI=1S/C21H19N3O4/c1-23(11-25)8-7-13-10-24(2)19-16(13)20(27)17-15(9-22-18(17)21(19)28)12-3-5-14(26)6-4-12/h3-6,9-11,22,26H,7-8H2,1-2H3
XVILBCSQUJVEAO-UHFFFAOYSA-N
CSID:9814191, http://www.chemspider.com/Chemical-Structure.9814191.html (accessed 09:32, Apr 20, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.05 (Adapted Stein & Brown method) Melting Pt (deg C): 265.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-015 (Modified Grain method) Subcooled liquid VP: 2.31E-012 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): 15.85 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -22.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9622 Biowin2 (Non-Linear Model) : 0.7152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2475 (months ) Biowin4 (Primary Survey Model) : 3.4354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0596 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2624 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): 3.08E-010 Pa (2.31E-012 mm Hg) Log Koa (Koawin est ): 24.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E+003 Octanol/air (Koa) model: 4.41E+011 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 = 228.3736 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6518 Log Koc: 3.814 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 = 0.169 (BCF = 1.475) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 2.26E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.033E+020 hours (2.097E+019 days) Half-Life from Model Lake : 5.49E+021 hours (2.288E+020 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.03e-011 1.12 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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