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1-[3-(2-Chlorophenoxy)propyl]-1H-indole-3-carbaldehyde
c1ccc2c(c1)c(cn2CCCOc3ccccc3Cl)C=O
InChI=1S/C18H16ClNO2/c19-16-7-2-4-9-18(16)22-11-5-10-20-12-14(13-21)15-6-1-3-8-17(15)20/h1-4,6-9,12-13H,5,10-11H2
UANWJMDZIGCDTR-UHFFFAOYSA-N
CSID:1362992, http://www.chemspider.com/Chemical-Structure.1362992.html (accessed 19:40, May 21, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.82 (Adapted Stein & Brown method) Melting Pt (deg C): 170.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-008 (Modified Grain method) Subcooled liquid VP: 9.3E-007 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): 0.3786 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.173E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -7.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8323 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2633 (weeks-months) Biowin4 (Primary Survey Model) : 3.5034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6136 Biowin6 (MITI Non-Linear Model): 0.4216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0465 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): 0.000124 Pa (9.3E-007 mm Hg) Log Koa (Koawin est ): 13.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 3.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4466 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.301E+004 Log Koc: 4.519 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 = 3.294 (BCF = 1969) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 2.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.899E+006 hours (1.625E+005 days) Half-Life from Model Lake : 4.253E+007 hours (1.772E+006 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.00305 2.26 1000 Water 7.28 900 1000 Soil 67.7 1.8e+003 1000 Sediment 25 8.1e+003 0 Persistence Time: 2.35e+003 hr
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