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2-chloro-3-methyl-1H-pyrrolo[5,4-b]pyridine
Cc1c2cccnc2[nH]c1Cl
InChI=1S/C8H7ClN2/c1-5-6-3-2-4-10-8(6)11-7(5)9/h2-4H,1H3,(H,10,11)
ACPYFEOHCDNPLJ-UHFFFAOYSA-N
CSID:14224972, http://www.chemspider.com/Chemical-Structure.14224972.html (accessed 05:06, Jun 1, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.62 (Adapted Stein & Brown method) Melting Pt (deg C): 87.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000497 (Modified Grain method) Subcooled liquid VP: 0.00199 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): 810.4 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2525.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -7.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5405 Biowin2 (Non-Linear Model) : 0.3110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5495 (weeks-months) Biowin4 (Primary Survey Model) : 3.3735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2888 Biowin6 (MITI Non-Linear Model): 0.1376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2243 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): 0.265 Pa (0.00199 mm Hg) Log Koa (Koawin est ): 9.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000408 Mackay model : 0.000904 Octanol/air (Koa) model: 0.0776 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9895 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000656 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2723 Log Koc: 3.435 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 = 1.010 (BCF = 10.22) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 9.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.972E+005 hours (3.322E+004 days) Half-Life from Model Lake : 8.697E+006 hours (3.624E+005 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.00785 2.05 1000 Water 19.9 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.45e+003 hr
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