2,5-Dimethyl-1,3-benzoxazole
Cc1ccc2c(c1)nc(o2)C
InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
XVQGFGKAPKEUFT-UHFFFAOYSA-N
CSID:20569, http://www.chemspider.com/Chemical-Structure.20569.html (accessed 21:31, Apr 16, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.87 (Adapted Stein & Brown method) Melting Pt (deg C): 53.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0712 (Modified Grain method) BP (exp database): 218.5 deg C Subcooled liquid VP: 0.132 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): 309 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 7.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 4.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0740 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.9 hours (35.41 days) Half-Life from Model Lake : 9373 hours (390.5 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 8.83 1000 Water 20.3 900 1000 Soil 79 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.01e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.87 (Adapted Stein & Brown method) Melting Pt (deg C): 53.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0712 (Modified Grain method) BP (exp database): 218.5 deg C Subcooled liquid VP: 0.132 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): 309 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 7.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 4.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0740 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.9 hours (35.41 days) Half-Life from Model Lake : 9373 hours (390.5 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 8.83 1000 Water 20.3 900 1000 Soil 79 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.01e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.87 (Adapted Stein & Brown method) Melting Pt (deg C): 53.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0712 (Modified Grain method) BP (exp database): 218.5 deg C Subcooled liquid VP: 0.132 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): 309 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 7.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 4.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0740 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.9 hours (35.41 days) Half-Life from Model Lake : 9373 hours (390.5 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 8.83 1000 Water 20.3 900 1000 Soil 79 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.01e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.87 (Adapted Stein & Brown method) Melting Pt (deg C): 53.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0712 (Modified Grain method) BP (exp database): 218.5 deg C Subcooled liquid VP: 0.132 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): 309 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 7.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 4.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0740 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.9 hours (35.41 days) Half-Life from Model Lake : 9373 hours (390.5 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 8.83 1000 Water 20.3 900 1000 Soil 79 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.01e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.87 (Adapted Stein & Brown method) Melting Pt (deg C): 53.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0712 (Modified Grain method) BP (exp database): 218.5 deg C Subcooled liquid VP: 0.132 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): 309 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.462E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 17.6 Pa (0.132 mm Hg) Log Koa (Koawin est ): 7.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 4.63E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0740 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.9 hours (35.41 days) Half-Life from Model Lake : 9373 hours (390.5 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.366 8.83 1000 Water 20.3 900 1000 Soil 79 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.01e+003 hr
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