1-(2,6-Diethylphenyl)-1H-pyrrole
CCc1cccc(c1n2cccc2)CC
InChI=1S/C14H17N/c1-3-12-8-7-9-13(4-2)14(12)15-10-5-6-11-15/h5-11H,3-4H2,1-2H3
RLCCEPOQBMABIB-UHFFFAOYSA-N
CSID:3902497, http://www.chemspider.com/Chemical-Structure.3902497.html (accessed 12:32, Sep 23, 2023)
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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.70 (Adapted Stein & Brown method) Melting Pt (deg C): 83.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000291 (Modified Grain method) Subcooled liquid VP: 0.00105 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): 4.112 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-008 atm-m3/mole Group Method: 2.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.856E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -5.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7620 Biowin2 (Non-Linear Model) : 0.7913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6090 (weeks-months) Biowin4 (Primary Survey Model) : 3.4231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0662 Biowin6 (MITI Non-Linear Model): 0.0693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2346 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.14 Pa (0.00105 mm Hg) Log Koa (Koawin est ): 10.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-005 Octanol/air (Koa) model: 0.00445 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000773 Mackay model : 0.00171 Octanol/air (Koa) model: 0.262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8034 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.458E+004 Log Koc: 4.539 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 = 2.934 (BCF = 859.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 295.6 hours (12.32 days) Half-Life from Model Lake : 3343 hours (139.3 days) Removal In Wastewater Treatment: Total removal: 66.92 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.27 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0798 2.12 1000 Water 13.8 900 1000 Soil 69 1.8e+003 1000 Sediment 17 8.1e+003 0 Persistence Time: 1.26e+003 hr
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