Try beta.chemspider
N-(2-Furylmethyl)-2-{3-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-indol-1-yl}acetamide
c1ccc2c(c1)c(cn2CC(=O)NCc3ccco3)C=C4C(=O)NC(=O)NC4=O
InChI=1S/C20H16N4O5/c25-17(21-9-13-4-3-7-29-13)11-24-10-12(14-5-1-2-6-16(14)24)8-15-18(26)22-20(28)23-19(15)27/h1-8,10H,9,11H2,(H,21,25)(H2,22,23,26,27,28)
CIWAJXCATCIISX-UHFFFAOYSA-N
CSID:1177334, http://www.chemspider.com/Chemical-Structure.1177334.html (accessed 10:19, May 22, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 824.87 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-020 (Modified Grain method) Subcooled liquid VP: 6.79E-017 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): 156 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 768.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.368E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -23.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7709 Biowin2 (Non-Linear Model) : 0.5320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2779 (weeks-months) Biowin4 (Primary Survey Model) : 3.4871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2629 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5501 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): 9.05E-015 Pa (6.79E-017 mm Hg) Log Koa (Koawin est ): 24.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E+008 Octanol/air (Koa) model: 1.37E+012 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 = 268.0956 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.725 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2.529E+005 Log Koc: 5.403 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 = 0.508 (BCF = 3.223) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 1.63E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.115E+021 hours (2.965E+020 days) Half-Life from Model Lake : 7.762E+022 hours (3.234E+021 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 7.63e-008 0.892 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
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