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1-Butyl-2-aziridinecarboxylic acid
O=C(O)C1N(CCCC)C1
InChI=1S/C7H13NO2/c1-2-3-4-8-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
GSKKVZFVPBEKPE-UHFFFAOYSA-N
CSID:9818724, http://www.chemspider.com/Chemical-Structure.9818724.html (accessed 00:46, Jul 7, 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) = -1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.46 (Adapted Stein & Brown method) Melting Pt (deg C): 295.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-009 (Modified Grain method) Subcooled liquid VP: 2.95E-006 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): 1.181e+004 log Kow used: -1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8142.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.626E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.44 (KowWin est) Log Kaw used: -6.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6552 Biowin2 (Non-Linear Model) : 0.7754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2909 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0078 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5633 Biowin6 (MITI Non-Linear Model): 0.5255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4519 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): 0.000393 Pa (2.95E-006 mm Hg) Log Koa (Koawin est ): 5.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00763 Octanol/air (Koa) model: 3.9E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.216 Mackay model : 0.379 Octanol/air (Koa) model: 3.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4797 E-12 cm3/molecule-sec Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.267 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.64 Log Koc: 1.027 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: -1.44 (estimated) Volatilization from Water: Henry LC: 5.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253E+005 hours (5222 days) Half-Life from Model Lake : 1.367E+006 hours (5.697E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.274 12.5 1000 Water 35.5 208 1000 Soil 64.1 416 1000 Sediment 0.0615 1.87e+003 0 Persistence Time: 359 hr
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