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5-Methyl-2-(1H-pyrrol-1-yl)aniline
Cc1ccc(c(c1)N)n2cccc2
InChI=1S/C11H12N2/c1-9-4-5-11(10(12)8-9)13-6-2-3-7-13/h2-8H,12H2,1H3
NEENRPZEBOLMTI-UHFFFAOYSA-N
CSID:2057100, http://www.chemspider.com/Chemical-Structure.2057100.html (accessed 13:21, Apr 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.83 (Adapted Stein & Brown method) Melting Pt (deg C): 98.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000124 (Modified Grain method) Subcooled liquid VP: 0.000641 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): 687.1 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 987.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-011 atm-m3/mole Group Method: 4.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.090E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -9.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4865 Biowin2 (Non-Linear Model) : 0.3172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6088 (weeks-months) Biowin4 (Primary Survey Model) : 3.4223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1410 Biowin6 (MITI Non-Linear Model): 0.0741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4815 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): 0.0855 Pa (0.000641 mm Hg) Log Koa (Koawin est ): 11.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E-005 Octanol/air (Koa) model: 0.0867 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00127 Mackay model : 0.0028 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 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): 0.00203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1516 Log Koc: 3.181 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 = 1.050 (BCF = 11.23) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.727E+006 hours (7.194E+004 days) Half-Life from Model Lake : 1.884E+007 hours (7.849E+005 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0037 1.28 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.49e+003 hr
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