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2-(9-Ethyl-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
N#Cc1cccc(C#N)c1c4nc3c2ccccc2c5c(c3n4)ccc(c5)CC
InChI=1S/C25H16N4/c1-2-15-10-11-20-21(12-15)18-8-3-4-9-19(18)23-24(20)29-25(28-23)22-16(13-26)6-5-7-17(22)14-27/h3-12H,2H2,1H3,(H,28,29)
KDPHXKUGQWEEGM-UHFFFAOYSA-N
CSID:9892412, http://www.chemspider.com/Chemical-Structure.9892412.html (accessed 09:44, Jul 6, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.47 (Adapted Stein & Brown method) Melting Pt (deg C): 301.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-016 (Modified Grain method) Subcooled liquid VP: 3E-013 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): 0.003965 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-014 atm-m3/mole Group Method: 3.62E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.028E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5816 Biowin2 (Non-Linear Model) : 0.0705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3372 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4092 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2256 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3196 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): 4E-011 Pa (3E-013 mm Hg) Log Koa (Koawin est ): 17.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E+004 Octanol/air (Koa) model: 4.94E+004 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 = 31.4057 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.087 Hrs 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 : 3.239E+006 Log Koc: 6.510 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 = 3.522 (BCF = 3326) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 3.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.079E+010 hours (1.283E+009 days) Half-Life from Model Lake : 3.359E+011 hours (1.399E+010 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0302 8.17 1000 Water 2.52 4.32e+003 1000 Soil 64 8.64e+003 1000 Sediment 33.5 3.89e+004 0 Persistence Time: 8.21e+003 hr
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