1-Methyl-1H-pyrrole-2-carbaldehyde
Cn1cccc1C=O
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
OUKQTRFCDKSEPL-UHFFFAOYSA-N
CSID:13848, http://www.chemspider.com/Chemical-Structure.13848.html (accessed 07:55, Apr 16, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.31 (Adapted Stein & Brown method) Melting Pt (deg C): 2.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.745 (Mean VP of Antoine & Grain methods) BP (exp database): 87-90 @ 22 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.156e+004 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.254E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -4.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9802 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9803 (weeks ) Biowin4 (Primary Survey Model) : 3.8869 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8239 Biowin6 (MITI Non-Linear Model): 0.9241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5928 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): 90.4 Pa (0.678 mm Hg) Log Koa (Koawin est ): 5.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E-008 Octanol/air (Koa) model: 1.72E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.2E-006 Mackay model : 2.65E-006 Octanol/air (Koa) model: 1.37E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8087 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.93E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.29 Log Koc: 1.467 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 = 0.180 (BCF = 1.515) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 4.82E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1270 hours (52.92 days) Half-Life from Model Lake : 1.394E+004 hours (580.9 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.46 3.53 1000 Water 42.5 360 1000 Soil 57 720 1000 Sediment 0.0879 3.24e+003 0 Persistence Time: 365 hr
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