- Double-bond stereo
(3Z)-3-(1H-Imidazol-4-ylmethylene)-5-methoxy-1,3-dihydro-2H-indol-2-one
COc1ccc2c(c1)/C(=C/c3cnc[nH]3)/C(=O)N2
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
QNUKRWAIZMBVCU-WCIBSUBMSA-N
CSID:4451397, http://www.chemspider.com/Chemical-Structure.4451397.html (accessed 14:40, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.45 (Adapted Stein & Brown method) Melting Pt (deg C): 220.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-011 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 2353 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1060 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.162E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -13.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9748 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5537 (weeks-months) Biowin4 (Primary Survey Model) : 3.7822 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3640 Biowin6 (MITI Non-Linear Model): 0.1705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1840 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): 1.4E-006 Pa (1.05E-008 mm Hg) Log Koa (Koawin est ): 14.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14 Octanol/air (Koa) model: 83.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.7815 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.286 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.9 Log Koc: 2.093 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 = 0.247 (BCF = 1.767) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.454E+011 hours (3.106E+010 days) Half-Life from Model Lake : 8.132E+012 hours (3.388E+011 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 1.86e-006 0.766 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
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