Try beta.chemspider
21-Hydroxy-10-methyl-4-vinyl-15,23-dioxa-25-azaheptacyclo[19.2.2.2~16,19~.1~3,7~.0~1,22~.0~8,13~.0~14,28~]octacosa-5,16,18,26-tetraene-2,24-dione
CC1CCC2C(C1)C3C=CC(C4C3C2Oc5ccc(cc5)CC6(C7C(C4=O)(O7)C(=O)N6)O)C=C
InChI=1S/C28H31NO5/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)23-22(18)21(16)24(30)28-25(34-28)27(32,29-26(28)31)13-15-5-8-17(33-23)9-6-15/h3,5-9,11,14,16,18-23,25,32H,1,4,10,12-13H2,2H3,(H,29,31)
IACNHKNLBOBPTL-UHFFFAOYSA-N
CSID:20559441, http://www.chemspider.com/Chemical-Structure.20559441.html (accessed 07:09, Jun 15, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.15 (Adapted Stein & Brown method) Melting Pt (deg C): 273.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-017 (Modified Grain method) Subcooled liquid VP: 1.63E-014 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): 0.02057 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.857E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -16.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2161 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5366 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0950 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8271 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): 2.17E-012 Pa (1.63E-014 mm Hg) Log Koa (Koawin est ): 22.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+006 Octanol/air (Koa) model: 4.81E+009 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 = 162.7250 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.297 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 : 5114 Log Koc: 3.709 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.986E-008 L/mol-sec Ka Half-Life at pH 7: 1.106E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.616 (BCF = 4131) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 5.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.471E+015 hours (1.03E+014 days) Half-Life from Model Lake : 2.696E+016 hours (1.123E+015 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 6.22e-005 0.712 1000 Water 1.78 4.32e+003 1000 Soil 68.1 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 1.15e+004 hr
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