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4-[4-(4-Acetylphenyl)-1,3-butadiyn-1-yl]benzonitrile
CC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)C#N
InChI=1S/C19H11NO/c1-15(21)19-12-10-17(11-13-19)5-3-2-4-16-6-8-18(14-20)9-7-16/h6-13H,1H3
NXZPOONHRCQBBR-UHFFFAOYSA-N
CSID:10007090, http://www.chemspider.com/Chemical-Structure.10007090.html (accessed 21:03, Apr 26, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.53 (Adapted Stein & Brown method) Melting Pt (deg C): 178.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-008 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 3.474 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.865E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -7.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9332 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4992 (weeks-months) Biowin4 (Primary Survey Model) : 3.3718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1665 Biowin6 (MITI Non-Linear Model): 0.0391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3988 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 11.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.0826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.3455 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.072000 E-17 cm3/molecule-sec Half-Life = 15.917 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.173E+004 Log Koc: 4.069 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 = 1.580 (BCF = 37.98) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 8.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+006 hours (4.912E+004 days) Half-Life from Model Lake : 1.286E+007 hours (5.359E+005 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00864 3.56 1000 Water 11.2 900 1000 Soil 85.8 1.8e+003 1000 Sediment 2.98 8.1e+003 0 Persistence Time: 1.82e+003 hr
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