Try beta.chemspider
[1-(3-Methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetic acid
CC(=CCN1CCNC(=O)C1CC(=O)O)C
InChI=1S/C11H18N2O3/c1-8(2)3-5-13-6-4-12-11(16)9(13)7-10(14)15/h3,9H,4-7H2,1-2H3,(H,12,16)(H,14,15)
MARIFOWYUTYWLP-UHFFFAOYSA-N
CSID:2269240, http://www.chemspider.com/Chemical-Structure.2269240.html (accessed 14:47, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.68 (Adapted Stein & Brown method) Melting Pt (deg C): 300.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 3.17E-007 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): 908.8 log Kow used: 0.28 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.649E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -12.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7174 Biowin2 (Non-Linear Model) : 0.7124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7547 (weeks ) Biowin4 (Primary Survey Model) : 3.8243 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4197 Biowin6 (MITI Non-Linear Model): 0.1742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0011 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): 4.23E-005 Pa (3.17E-007 mm Hg) Log Koa (Koawin est ): 13.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.071 Octanol/air (Koa) model: 3.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.719 Mackay model : 0.85 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.6481 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.78 Log Koc: 1.554 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: 0.28 (estimated) Volatilization from Water: Henry LC: 3.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.583E+011 hours (1.076E+010 days) Half-Life from Model Lake : 2.818E+012 hours (1.174E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.87e-007 0.425 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 586 hr
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