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- 4 of 4 defined stereocentres
(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl}-N-[(3S,4R)-3-methyl-5-oxo-4-heptanyl]hexahydro-3-pyridazinecarboxamide
O=C(N1NCCC[C@H]1C(=O)N[C@@H](C(=O)CC)[C@@H](C)CC)[C@@H](CC(=O)NO)CCCCC
InChI=1S/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28)/t15-,16+,17-,20+/m0/s1
IWWYEUSBHSDVOX-PFRQMTDMSA-N
CSID:8270336, http://www.chemspider.com/Chemical-Structure.8270336.html (accessed 21:39, Jun 3, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.91 (Adapted Stein & Brown method) Melting Pt (deg C): 303.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-019 (Modified Grain method) Subcooled liquid VP: 1.48E-016 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): 372.9 log Kow used: 0.77 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.788E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -20.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8632 Biowin2 (Non-Linear Model) : 0.6973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4472 (weeks-months) Biowin4 (Primary Survey Model) : 3.6644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4601 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3959 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): 1.97E-014 Pa (1.48E-016 mm Hg) Log Koa (Koawin est ): 20.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+008 Octanol/air (Koa) model: 2.08E+008 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 = 150.6072 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 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 : 1.773E+005 Log Koc: 5.249 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: 0.77 (estimated) Volatilization from Water: Henry LC: 1.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.229E+018 hours (3.012E+017 days) Half-Life from Model Lake : 7.886E+019 hours (3.286E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.14e-005 1.7 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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