1,6-Dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
c1c[nH]c2c1cc[nH]c2=O
InChI=1S/C7H6N2O/c10-7-6-5(1-3-8-6)2-4-9-7/h1-4,8H,(H,9,10)
CIRNDJMEVJYOAW-UHFFFAOYSA-N
CSID:18999952, http://www.chemspider.com/Chemical-Structure.18999952.html (accessed 03:21, Apr 20, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.31 (Adapted Stein & Brown method) Melting Pt (deg C): 123.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000171 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): 1.36e+004 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58010 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.336E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -9.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8938 Biowin2 (Non-Linear Model) : 0.9780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8485 (weeks ) Biowin4 (Primary Survey Model) : 3.8596 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4685 Biowin6 (MITI Non-Linear Model): 0.4592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0697 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): 0.0228 Pa (0.000171 mm Hg) Log Koa (Koawin est ): 10.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000132 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00473 Mackay model : 0.0104 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6142 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.961 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.07 Log Koc: 1.893 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 2.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.322E+008 hours (9.676E+006 days) Half-Life from Model Lake : 2.533E+009 hours (1.056E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.6e-005 1.68 1000 Water 35 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 607 hr
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