2,5-Dimethyl-1H-pyrrole
Cc1ccc([nH]1)C
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
PAPNRQCYSFBWDI-UHFFFAOYSA-N
CSID:11762, http://www.chemspider.com/Chemical-Structure.11762.html (accessed 11:00, 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) = 1.97 Log Kow (Exper. database match) = 1.47 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.50 (Adapted Stein & Brown method) Melting Pt (deg C): -8.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods) MP (exp database): 7.7 deg C BP (exp database): 171 deg C VP (exp database): 8.05E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6704 log Kow used: 1.47 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2290.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-005 atm-m3/mole Group Method: 1.47E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.783E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (exp database) Log Kaw used: -3.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8116 Biowin2 (Non-Linear Model) : 0.9433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8392 (weeks ) Biowin4 (Primary Survey Model) : 3.5734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5284 Biowin6 (MITI Non-Linear Model): 0.6533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 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): 107 Pa (0.805 mm Hg) Log Koa (Koawin est ): 4.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E-008 Octanol/air (Koa) model: 1.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-006 Mackay model : 2.24E-006 Octanol/air (Koa) model: 1.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.3 Log Koc: 2.372 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 = 0.432 (BCF = 2.703) log Kow used: 1.47 (expkow database) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 39.85 hours (1.66 days) Half-Life from Model Lake : 516.5 hours (21.52 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.202 1.28 1000 Water 39.3 360 1000 Soil 60.4 720 1000 Sediment 0.0919 3.24e+003 0 Persistence Time: 351 hr
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