4-Azaspiro[2.4]heptan-5-one
C1CC2(CC2)NC1=O
InChI=1S/C6H9NO/c8-5-1-2-6(7-5)3-4-6/h1-4H2,(H,7,8)
VQUZFCQUXHZVOW-UHFFFAOYSA-N
CSID:8853547, http://www.chemspider.com/Chemical-Structure.8853547.html (accessed 03:48, Dec 11, 2023)
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) = 0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.51 (Adapted Stein & Brown method) Melting Pt (deg C): 75.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00442 (Modified Grain method) Subcooled liquid VP: 0.0132 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): 4.529e+004 log Kow used: 0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9386e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.427E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.44 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7209 Biowin2 (Non-Linear Model) : 0.9167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6872 (weeks-months) Biowin4 (Primary Survey Model) : 3.7394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6546 Biowin6 (MITI Non-Linear Model): 0.8246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5461 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): 1.76 Pa (0.0132 mm Hg) Log Koa (Koawin est ): 6.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-006 Octanol/air (Koa) model: 1.48E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-005 Mackay model : 0.000136 Octanol/air (Koa) model: 0.000118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9754 E-12 cm3/molecule-sec Half-Life = 1.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.64 Log Koc: 1.713 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: 0.44 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.511E+004 hours (2296 days) Half-Life from Model Lake : 6.013E+005 hours (2.505E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.144 28.6 1000 Water 45.3 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 943 hr
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