Try beta.chemspider
Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Cc1ccc(n1c2ccccc2C(=O)OC)C
InChI=1S/C14H15NO2/c1-10-8-9-11(2)15(10)13-7-5-4-6-12(13)14(16)17-3/h4-9H,1-3H3
XWUUKZWECVYABW-UHFFFAOYSA-N
CSID:2044052, http://www.chemspider.com/Chemical-Structure.2044052.html (accessed 23:50, Jul 6, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.85 (Adapted Stein & Brown method) Melting Pt (deg C): 107.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-005 (Modified Grain method) Subcooled liquid VP: 0.000217 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): 27.3 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-010 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.691E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -7.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9219 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6830 (weeks-months) Biowin4 (Primary Survey Model) : 3.6088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5064 Biowin6 (MITI Non-Linear Model): 0.4274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3878 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): 0.0289 Pa (0.000217 mm Hg) Log Koa (Koawin est ): 11.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000104 Octanol/air (Koa) model: 0.0861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00373 Mackay model : 0.00823 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4896 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4431 Log Koc: 3.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.051 (BCF = 112.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.347E+005 hours (5614 days) Half-Life from Model Lake : 1.47E+006 hours (6.125E+004 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.0262 1.28 1000 Water 14.5 900 1000 Soil 84.2 1.8e+003 1000 Sediment 1.24 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight