1H-Pyrrole-2-carbaldehyde
c1cc([nH]c1)C=O
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
CSID:13254, http://www.chemspider.com/Chemical-Structure.13254.html (accessed 13:54, 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) = 0.60 Log Kow (Exper. database match) = 0.64 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.00 (Adapted Stein & Brown method) Melting Pt (deg C): 10.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0858 (Modified Grain method) MP (exp database): 46.5 deg C BP (exp database): 218 deg C Subcooled liquid VP: 0.135 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): 3.43e+004 log Kow used: 0.64 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.130E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (exp database) Log Kaw used: -6.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9869 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0113 (weeks ) Biowin4 (Primary Survey Model) : 3.9072 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8653 Biowin6 (MITI Non-Linear Model): 0.9471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6724 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): 18 Pa (0.135 mm Hg) Log Koa (Koawin est ): 6.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-007 Octanol/air (Koa) model: 1.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-006 Mackay model : 1.33E-005 Octanol/air (Koa) model: 9.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6727 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.71 Log Koc: 1.248 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 = 0.500 (BCF = 3.162) log Kow used: 0.64 (expkow database) Volatilization from Water: Henry LC: 2.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.526E+004 hours (1053 days) Half-Life from Model Lake : 2.757E+005 hours (1.149E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.248 3.53 1000 Water 41.5 360 1000 Soil 58.2 720 1000 Sediment 0.079 3.24e+003 0 Persistence Time: 438 hr
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