Try beta.chemspider
1-Ethyl-1H-pyrrole
CCn1cccc1
InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
VPUAYOJTHRDUTK-UHFFFAOYSA-N
CSID:161022, http://www.chemspider.com/Chemical-Structure.161022.html (accessed 07:02, Apr 29, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.27 (Adapted Stein & Brown method) Melting Pt (deg C): -40.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods) BP (exp database): 129.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2783 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3567.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.589E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -1.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7022 Biowin2 (Non-Linear Model) : 0.8399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9889 (weeks ) Biowin4 (Primary Survey Model) : 3.7105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5118 Biowin6 (MITI Non-Linear Model): 0.6701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4008 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): 1.26E+003 Pa (9.48 mm Hg) Log Koa (Koawin est ): 3.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-009 Octanol/air (Koa) model: 1.95E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.57E-008 Mackay model : 1.9E-007 Octanol/air (Koa) model: 1.56E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.1013 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.155 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.38E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 0.776 (BCF = 5.974) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.218 hours Half-Life from Model Lake : 116.9 hours (4.871 days) Removal In Wastewater Treatment: Total removal: 12.76 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 10.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.789 2.31 1000 Water 35.9 360 1000 Soil 63.2 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 244 hr
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