8-(2,6-Diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl pivalate
CCc1cc(cc(c1c2c(=O)n3n(c2OC(=O)C(C)(C)C)CCOCC3)CC)C
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
MGOHCFMYLBAPRN-UHFFFAOYSA-N
CSID:182281, http://www.chemspider.com/Chemical-Structure.182281.html (accessed 15:45, Dec 1, 2023)
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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.62 (Adapted Stein & Brown method) Melting Pt (deg C): 218.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 1.31E-008 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): 2.594 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 841.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -11.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3638 Biowin2 (Non-Linear Model) : 0.1171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0089 (months ) Biowin4 (Primary Survey Model) : 3.1301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0391 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2677 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): 1.75E-006 Pa (1.31E-008 mm Hg) Log Koa (Koawin est ): 14.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3094 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9230 Log Koc: 3.965 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.579E-003 L/mol-sec Kb Half-Life at pH 8: 2.898 years Kb Half-Life at pH 7: 28.980 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.067 (BCF = 116.7) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+010 hours (4.209E+008 days) Half-Life from Model Lake : 1.102E+011 hours (4.591E+009 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 5.45e-005 1.85 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.978 1.3e+004 0 Persistence Time: 2.85e+003 hr
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