Try beta.chemspider
- 2 of 2 defined stereocentres
3,3'-[(2S,5S)-3,6-Dioxo-2,5-piperazinediyl]bis[N-(2-hydroxyethyl)propanamide]
C(CC(=O)NCCO)C1C(=O)NC(C(=O)N1)CCC(=O)NCCO
InChI=1S/C14H24N4O6/c19-7-5-15-11(21)3-1-9-13(23)18-10(14(24)17-9)2-4-12(22)16-6-8-20/h9-10,19-20H,1-8H2,(H,15,21)(H,16,22)(H,17,24)(H,18,23)/t9-,10-/m0/s1
VALVQYOXSPKHFG-UWVGGRQHSA-N
CSID:9264357, http://www.chemspider.com/Chemical-Structure.9264357.html (accessed 00:24, Apr 24, 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) = -5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.36 (Adapted Stein & Brown method) Melting Pt (deg C): 331.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-023 (Modified Grain method) Subcooled liquid VP: 2.49E-019 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): 1e+006 log Kow used: -5.61 (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 : 1.40E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.815E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.61 (KowWin est) Log Kaw used: -25.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7417 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5413 (weeks-months) Biowin4 (Primary Survey Model) : 4.4315 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9366 Biowin6 (MITI Non-Linear Model): 0.7880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8831 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): 3.32E-017 Pa (2.49E-019 mm Hg) Log Koa (Koawin est ): 19.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+010 Octanol/air (Koa) model: 1.05E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5527 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.8 Log Koc: 1.566 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: -5.61 (estimated) Volatilization from Water: Henry LC: 1.4E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.761E+023 hours (3.234E+022 days) Half-Life from Model Lake : 8.466E+024 hours (3.528E+023 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 1.96e-007 3.04 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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