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3-Oxo-3-(1-piperidinyl)propanenitrile
C1CCN(CC1)C(=O)CC#N
InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
ANLQHFYDQPMDJY-UHFFFAOYSA-N
CSID:76469, http://www.chemspider.com/Chemical-Structure.76469.html (accessed 09:48, Apr 26, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.49 (Adapted Stein & Brown method) Melting Pt (deg C): 74.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00068 (Modified Grain method) Subcooled liquid VP: 0.002 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): 4391 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.85e+004 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8679e+005 mg/L Wat Sol (Exper. database match) = 18500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.101E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -9.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1922 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7262 (weeks-months) Biowin4 (Primary Survey Model) : 3.7684 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6057 Biowin6 (MITI Non-Linear Model): 0.7035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3059 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): 0.267 Pa (0.002 mm Hg) Log Koa (Koawin est ): 10.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 0.00351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000406 Mackay model : 0.000899 Octanol/air (Koa) model: 0.219 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7926 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.12 Log Koc: 1.682 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 = 0.168 (BCF = 1.473) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 2.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.127E+007 hours (1.303E+006 days) Half-Life from Model Lake : 3.411E+008 hours (1.421E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000292 8.92 1000 Water 39 900 1000 Soil 60.9 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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