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1-Ethyl-1H-pyrrole-2-carbaldehyde
CCn1cccc1C=O
InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
DVLGEHCERRWDIX-UHFFFAOYSA-N
CSID:503564, http://www.chemspider.com/Chemical-Structure.503564.html (accessed 01:29, Apr 25, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 205.42 (Adapted Stein & Brown method) Melting Pt (deg C): 14.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.275 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3927 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.135E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -4.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9735 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9493 (weeks ) Biowin4 (Primary Survey Model) : 3.8667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8316 Biowin6 (MITI Non-Linear Model): 0.9258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6188 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 33.6 Pa (0.252 mm Hg) Log Koa (Koawin est ): 6.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-008 Octanol/air (Koa) model: 4E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-006 Mackay model : 7.14E-006 Octanol/air (Koa) model: 3.2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.7739 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.59 Log Koc: 1.753 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 = 0.558 (BCF = 3.618) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 6.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1015 hours (42.28 days) Half-Life from Model Lake : 1.116E+004 hours (465.1 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.419 3.48 1000 Water 36.6 360 1000 Soil 62.9 720 1000 Sediment 0.0938 3.24e+003 0 Persistence Time: 392 hr
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