1,10-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-decanedione
Cc1cc(n(n1)C(=O)CCCCCCCCC(=O)n2c(cc(n2)C)C)C
InChI=1S/C20H30N4O2/c1-15-13-17(3)23(21-15)19(25)11-9-7-5-6-8-10-12-20(26)24-18(4)14-16(2)22-24/h13-14H,5-12H2,1-4H3
DGGVAGBSVYVLOO-UHFFFAOYSA-N
CSID:1598323, http://www.chemspider.com/Chemical-Structure.1598323.html (accessed 10:56, Apr 18, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.69 (Adapted Stein & Brown method) Melting Pt (deg C): 198.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.09583 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -7.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7956 Biowin2 (Non-Linear Model) : 0.5564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1076 (months ) Biowin4 (Primary Survey Model) : 3.0564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2232 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6339 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 5.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.8802 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 751.6 Log Koc: 2.876 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 = 2.591 (BCF = 390) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.744E+006 hours (1.143E+005 days) Half-Life from Model Lake : 2.993E+007 hours (1.247E+006 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00672 1.18 1000 Water 4.22 1.44e+003 1000 Soil 54.5 2.88e+003 1000 Sediment 41.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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