Try beta.chemspider
(1-Cyclopentyl-3-oxo-2-piperazinyl)acetic acid
C1CCC(C1)N2CCNC(=O)C2CC(=O)O
InChI=1S/C11H18N2O3/c14-10(15)7-9-11(16)12-5-6-13(9)8-3-1-2-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
KNWYOLQFIYDLLL-UHFFFAOYSA-N
CSID:2268778, http://www.chemspider.com/Chemical-Structure.2268778.html (accessed 09:47, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.37 (Adapted Stein & Brown method) Melting Pt (deg C): 301.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-010 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 958.6 log Kow used: 0.25 (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 : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.523E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.477 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) : 0.4546 Biowin6 (MITI Non-Linear Model): 0.2251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2351 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): 3.41E-005 Pa (2.56E-007 mm Hg) Log Koa (Koawin est ): 13.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0879 Octanol/air (Koa) model: 7.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8766 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.25 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.074E+011 hours (2.531E+010 days) Half-Life from Model Lake : 6.626E+012 hours (2.761E+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 3.02e-007 2.01 1000 Water 38.1 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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