- 1 of 1 defined stereocentres
(3S)-3-Isobutyl-2,5-piperazinedione
CC(C)C[C@H]1C(=O)NCC(=O)N1
InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
VQFHWKRNHGHZTK-LURJTMIESA-N
CSID:808803, http://www.chemspider.com/Chemical-Structure.808803.html (accessed 07:50, Mar 29, 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) = -1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.72 (Adapted Stein & Brown method) Melting Pt (deg C): 166.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-007 (Modified Grain method) Subcooled liquid VP: 7.55E-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): 2.194e+004 log Kow used: -1.01 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.01 (KowWin est) Log Kaw used: -6.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0868 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7146 (weeks-months) Biowin4 (Primary Survey Model) : 4.0130 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4908 Biowin6 (MITI Non-Linear Model): 0.4649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6792 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): 0.00101 Pa (7.55E-006 mm Hg) Log Koa (Koawin est ): 5.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00298 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0972 Mackay model : 0.193 Octanol/air (Koa) model: 8.81E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4108 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.23 Log Koc: 1.726 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: -1.01 (estimated) Volatilization from Water: Henry LC: 5.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.433E+005 hours (5971 days) Half-Life from Model Lake : 1.564E+006 hours (6.515E+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 0.0757 9.04 1000 Water 47.2 900 1000 Soil 52.6 1.8e+003 1000 Sediment 0.0907 8.1e+003 0 Persistence Time: 906 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight