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4,5-Bis(4-methoxyphenyl)-2-[(5-nitro-2-oxo-2H-indol-3-yl)amino]-3-furonitrile
COc1ccc(cc1)c2c(c(oc2c3ccc(cc3)OC)NC4=c5cc(ccc5=NC4=O)[N+](=O)[O-])C#N
InChI=1S/C27H18N4O6/c1-35-18-8-3-15(4-9-18)23-21(14-28)27(37-25(23)16-5-10-19(36-2)11-6-16)30-24-20-13-17(31(33)34)7-12-22(20)29-26(24)32/h3-13H,1-2H3,(H,29,30,32)
OHQRCPWRCHPWGW-UHFFFAOYSA-N
CSID:3549549, http://www.chemspider.com/Chemical-Structure.3549549.html (accessed 07:44, May 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.94 (Adapted Stein & Brown method) Melting Pt (deg C): 313.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-017 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 0.001804 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.392E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -16.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8492 Biowin2 (Non-Linear Model) : 0.9616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7729 (months ) Biowin4 (Primary Survey Model) : 3.1150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3693 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2289 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): 8.84E-012 Pa (6.63E-014 mm Hg) Log Koa (Koawin est ): 22.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+005 Octanol/air (Koa) model: 4.2E+009 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 = 259.9037 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.631 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.256000 E-17 cm3/molecule-sec Half-Life = 4.477 Days (at 7E11 mol/cm3) Half-Life = 107.437 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 : 4.109E+006 Log Koc: 6.614 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 = 3.789 (BCF = 6159) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 9.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.348E+015 hours (5.616E+013 days) Half-Life from Model Lake : 1.47E+016 hours (6.126E+014 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 8.78e-005 0.979 1000 Water 2.86 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.91e+003 hr
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