Try beta.chemspider
2-Methyl-1,2,3,4,5-imidazolidinepentayl
C[C]1[N][CH][CH][N]1
InChI=1S/C4H5N2/c1-4-5-2-3-6-4/h2-3H,1H3
YFFQUDCLMWOYCW-UHFFFAOYSA-N
CSID:8632772, http://www.chemspider.com/Chemical-Structure.8632772.html (accessed 06:56, May 12, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 155.48 (Adapted Stein & Brown method) Melting Pt (deg C): 29.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56 (Modified Grain method) Subcooled liquid VP: 2.83 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): 1e+006 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.902E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -4.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0142 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0577 (weeks ) Biowin4 (Primary Survey Model) : 3.8100 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5748 Biowin6 (MITI Non-Linear Model): 0.4583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9105 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 377 Pa (2.83 mm Hg) Log Koa (Koawin est ): 3.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-009 Octanol/air (Koa) model: 1.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.87E-007 Mackay model : 6.36E-007 Octanol/air (Koa) model: 9.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.2288 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.29 Log Koc: 1.665 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: -0.87 (estimated) Volatilization from Water: Henry LC: 6.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 782.8 hours (32.62 days) Half-Life from Model Lake : 8618 hours (359.1 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.159 1.04 1000 Water 48.5 360 1000 Soil 51.2 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 335 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 155.48 (Adapted Stein & Brown method) Melting Pt (deg C): 29.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56 (Modified Grain method) Subcooled liquid VP: 2.83 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): 1e+006 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.902E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -4.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0142 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0577 (weeks ) Biowin4 (Primary Survey Model) : 3.8100 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5748 Biowin6 (MITI Non-Linear Model): 0.4583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9105 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 377 Pa (2.83 mm Hg) Log Koa (Koawin est ): 3.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-009 Octanol/air (Koa) model: 1.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.87E-007 Mackay model : 6.36E-007 Octanol/air (Koa) model: 9.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.2288 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.29 Log Koc: 1.665 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: -0.87 (estimated) Volatilization from Water: Henry LC: 6.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 782.8 hours (32.62 days) Half-Life from Model Lake : 8618 hours (359.1 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.159 1.04 1000 Water 48.5 360 1000 Soil 51.2 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 335 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 155.48 (Adapted Stein & Brown method) Melting Pt (deg C): 29.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56 (Modified Grain method) Subcooled liquid VP: 2.83 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): 1e+006 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.902E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -4.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0142 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0577 (weeks ) Biowin4 (Primary Survey Model) : 3.8100 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5748 Biowin6 (MITI Non-Linear Model): 0.4583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9105 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 377 Pa (2.83 mm Hg) Log Koa (Koawin est ): 3.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-009 Octanol/air (Koa) model: 1.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.87E-007 Mackay model : 6.36E-007 Octanol/air (Koa) model: 9.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.2288 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.29 Log Koc: 1.665 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: -0.87 (estimated) Volatilization from Water: Henry LC: 6.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 782.8 hours (32.62 days) Half-Life from Model Lake : 8618 hours (359.1 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.159 1.04 1000 Water 48.5 360 1000 Soil 51.2 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 335 hr
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