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1-(Phenylethynyl)-2-naphthaldehyde
O=Cc3c(C#Cc1ccccc1)c2ccccc2cc3
InChI=1S/C19H12O/c20-14-17-12-11-16-8-4-5-9-18(16)19(17)13-10-15-6-2-1-3-7-15/h1-9,11-12,14H
YLIUOQLKDHZJFT-UHFFFAOYSA-N
CSID:9589079, http://www.chemspider.com/Chemical-Structure.9589079.html (accessed 20:30, May 9, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.17 (Adapted Stein & Brown method) Melting Pt (deg C): 160.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-007 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 1.38 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.739E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -6.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0382 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months) Biowin4 (Primary Survey Model) : 3.6795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4514 Biowin6 (MITI Non-Linear Model): 0.3082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1271 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): 0.0005 Pa (3.75E-006 mm Hg) Log Koa (Koawin est ): 11.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.006 Octanol/air (Koa) model: 0.0352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.178 Mackay model : 0.324 Octanol/air (Koa) model: 0.738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3757 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.759E+004 Log Koc: 4.678 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 = 3.086 (BCF = 1219) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.601E+004 hours (2750 days) Half-Life from Model Lake : 7.203E+005 hours (3.001E+004 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0632 4.81 1000 Water 10.1 900 1000 Soil 70.5 1.8e+003 1000 Sediment 19.4 8.1e+003 0 Persistence Time: 1.76e+003 hr
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