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2,7-Dimethyl-2,3-dihydrofuro[2,3-c]pyridine
Cc1c2c(ccn1)CC(O2)C
InChI=1S/C9H11NO/c1-6-5-8-3-4-10-7(2)9(8)11-6/h3-4,6H,5H2,1-2H3
HYGDMNXVKZTRNN-UHFFFAOYSA-N
CSID:513739, http://www.chemspider.com/Chemical-Structure.513739.html (accessed 09:36, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.90 (Adapted Stein & Brown method) Melting Pt (deg C): 41.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0582 (Modified Grain method) Subcooled liquid VP: 0.082 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): 855.2 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5662.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-007 atm-m3/mole Group Method: 2.03E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.336E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -4.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7632 Biowin2 (Non-Linear Model) : 0.9343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4451 Biowin6 (MITI Non-Linear Model): 0.3530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9306 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): 10.9 Pa (0.082 mm Hg) Log Koa (Koawin est ): 7.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-007 Octanol/air (Koa) model: 3.94E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.91E-006 Mackay model : 2.2E-005 Octanol/air (Koa) model: 0.000315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4485 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.8 Log Koc: 2.783 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 = 1.060 (BCF = 11.47) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 353.5 hours (14.73 days) Half-Life from Model Lake : 3959 hours (165 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.71 15.6 1000 Water 25.8 900 1000 Soil 73.3 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 888 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.90 (Adapted Stein & Brown method) Melting Pt (deg C): 41.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0582 (Modified Grain method) Subcooled liquid VP: 0.082 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): 855.2 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5662.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-007 atm-m3/mole Group Method: 2.03E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.336E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -4.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7632 Biowin2 (Non-Linear Model) : 0.9343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4451 Biowin6 (MITI Non-Linear Model): 0.3530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9306 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): 10.9 Pa (0.082 mm Hg) Log Koa (Koawin est ): 7.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-007 Octanol/air (Koa) model: 3.94E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.91E-006 Mackay model : 2.2E-005 Octanol/air (Koa) model: 0.000315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4485 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.8 Log Koc: 2.783 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 = 1.060 (BCF = 11.47) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 353.5 hours (14.73 days) Half-Life from Model Lake : 3959 hours (165 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.71 15.6 1000 Water 25.8 900 1000 Soil 73.3 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 888 hr
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