Try beta.chemspider
1-Methyl-1H-pyrrole
Cn1cccc1
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
OXHNLMTVIGZXSG-UHFFFAOYSA-N
CSID:7031, http://www.chemspider.com/Chemical-Structure.7031.html (accessed 15:27, Apr 23, 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) = 1.43 Log Kow (Exper. database match) = 1.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 106.96 (Adapted Stein & Brown method) Melting Pt (deg C): -53.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.5 (Mean VP of Antoine & Grain methods) BP (exp database): 115 deg C VP (exp database): 2.14E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.206e+004 log Kow used: 1.21 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (exp database) Log Kaw used: -2.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7089 Biowin2 (Non-Linear Model) : 0.8649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0199 (weeks ) Biowin4 (Primary Survey Model) : 3.7307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5041 Biowin6 (MITI Non-Linear Model): 0.6646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 2.85E+003 Pa (21.4 mm Hg) Log Koa (Koawin est ): 3.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-009 Octanol/air (Koa) model: 5.02E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.8E-008 Mackay model : 8.41E-008 Octanol/air (Koa) model: 4.02E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1360 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.1E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 0.232 (BCF = 1.705) log Kow used: 1.21 (expkow database) Volatilization from Water: Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.637 hours Half-Life from Model Lake : 115.2 hours (4.8 days) Removal In Wastewater Treatment: Total removal: 10.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.69 percent Total to Air: 8.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.02 2.33 1000 Water 48.5 360 1000 Soil 50.4 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 199 hr
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