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- Double-bond stereo
(2E,2'E)-N,N'-[(3,6-Dioxo-2,5-piperazinediyl)di-3,1-propanediyl]bis(N,5-dihydroxy-3-methyl-2-pentenamide)
C/C(=C\C(=O)N(O)CCCC1NC(=O)C(NC1=O)CCCN(O)C(=O)/C=C(/CCO)\C)/CCO
InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)/b15-13+,16-14+
MKDKGLNKTMDNHY-WXUKJITCSA-N
CSID:4947731, http://www.chemspider.com/Chemical-Structure.4947731.html (accessed 12:04, May 23, 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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 870.95 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-028 (Modified Grain method) Subcooled liquid VP: 2.65E-024 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): 9937 log Kow used: -2.76 (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 : 1.66E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.324E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -30.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2546 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3399 (weeks-months) Biowin4 (Primary Survey Model) : 3.8184 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3784 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0015 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): 3.53E-022 Pa (2.65E-024 mm Hg) Log Koa (Koawin est ): 27.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E+015 Octanol/air (Koa) model: 6.28E+014 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 = 148.6037 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 1.039E+004 Log Koc: 4.017 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: -2.76 (estimated) Volatilization from Water: Henry LC: 1.66E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.764E+028 hours (3.235E+027 days) Half-Life from Model Lake : 8.47E+029 hours (3.529E+028 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 2.48e-007 0.896 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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