[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]methanol
Cc1ccc(n1c2ccc(cc2)CO)C
InChI=1S/C13H15NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-8,15H,9H2,1-2H3
IWIUMZSUGZEFOJ-UHFFFAOYSA-N
CSID:2044758, http://www.chemspider.com/Chemical-Structure.2044758.html (accessed 09:45, Mar 28, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.64 (Adapted Stein & Brown method) Melting Pt (deg C): 112.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-007 (Modified Grain method) Subcooled liquid VP: 6.51E-006 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): 168.4 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 509.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-012 atm-m3/mole Group Method: 1.69E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.406E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9198 Biowin2 (Non-Linear Model) : 0.9185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7647 (weeks ) Biowin4 (Primary Survey Model) : 3.5497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3510 Biowin6 (MITI Non-Linear Model): 0.2554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3546 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): 0.000868 Pa (6.51E-006 mm Hg) Log Koa (Koawin est ): 12.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00346 Octanol/air (Koa) model: 2.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.217 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.6810 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 876.9 Log Koc: 2.943 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 = 0.821 (BCF = 6.627) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.915E+007 hours (2.048E+006 days) Half-Life from Model Lake : 5.362E+008 hours (2.234E+007 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.00034 1.26 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.209 3.24e+003 0 Persistence Time: 767 hr
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