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N-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide
CC1CC(CC2(C1)C(=O)N(C(=O)N2)CC(=O)NCCc3ccc4c(c3)OCCO4)(C)C
InChI=1S/C23H31N3O5/c1-15-11-22(2,3)14-23(12-15)20(28)26(21(29)25-23)13-19(27)24-7-6-16-4-5-17-18(10-16)31-9-8-30-17/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,24,27)(H,25,29)
DVLKZWKOFMMBGP-UHFFFAOYSA-N
CSID:4065594, http://www.chemspider.com/Chemical-Structure.4065594.html (accessed 17:09, Apr 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.77 (Adapted Stein & Brown method) Melting Pt (deg C): 296.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-016 (Modified Grain method) Subcooled liquid VP: 5.8E-013 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): 5.882 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.246E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -13.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3094 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7542 (months ) Biowin4 (Primary Survey Model) : 3.1071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0218 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8567 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): 7.73E-011 Pa (5.8E-013 mm Hg) Log Koa (Koawin est ): 16.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E+004 Octanol/air (Koa) model: 1.09E+004 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 = 315.6451 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.398 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 116 Log Koc: 2.065 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 = 1.583 (BCF = 38.32) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 5.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+012 hours (9.798E+010 days) Half-Life from Model Lake : 2.565E+013 hours (1.069E+012 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.00611 0.633 1000 Water 12.6 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.293 1.3e+004 0 Persistence Time: 2.16e+003 hr
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