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5-(2-Methyl-2-propanyl)-1,2-oxazol-3(2H)-imine
CC(C)(C)c1cc(=N)[nH]o1
InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)9-10-5/h4H,1-3H3,(H2,8,9)
GGXGVZJHUKEJHO-UHFFFAOYSA-N
CSID:149904, http://www.chemspider.com/Chemical-Structure.149904.html (accessed 13:39, Apr 24, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.37 (Adapted Stein & Brown method) Melting Pt (deg C): 40.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0956 (Modified Grain method) 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): 7785 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.265E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -5.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2631 Biowin2 (Non-Linear Model) : 0.0684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5423 (weeks-months) Biowin4 (Primary Survey Model) : 3.3837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2145 Biowin6 (MITI Non-Linear Model): 0.1024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1101 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 ): 6.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 1.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000151 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 : 173.3 Log Koc: 2.239 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 = 0.229 (BCF = 1.696) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 5.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341E+004 hours (558.7 days) Half-Life from Model Lake : 1.464E+005 hours (6099 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0881 1.28 1000 Water 45.2 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 669 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.37 (Adapted Stein & Brown method) Melting Pt (deg C): 40.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0956 (Modified Grain method) 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): 7785 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.265E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -5.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2631 Biowin2 (Non-Linear Model) : 0.0684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5423 (weeks-months) Biowin4 (Primary Survey Model) : 3.3837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2145 Biowin6 (MITI Non-Linear Model): 0.1024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1101 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 ): 6.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-007 Octanol/air (Koa) model: 1.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-006 Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000151 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 : 173.3 Log Koc: 2.239 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 = 0.229 (BCF = 1.696) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 5.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341E+004 hours (558.7 days) Half-Life from Model Lake : 1.464E+005 hours (6099 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0881 1.28 1000 Water 45.2 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 669 hr
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