N-(Tetrahydro-2-furanylmethyl)-2-(4,8,8-trimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl)acetamide
Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCCO4)OC(CC3)(C)C
InChI=1S/C22H27NO5/c1-13-16-9-14-6-7-22(2,3)28-18(14)11-19(16)27-21(25)17(13)10-20(24)23-12-15-5-4-8-26-15/h9,11,15H,4-8,10,12H2,1-3H3,(H,23,24)
ARLNZXBACIRJOL-UHFFFAOYSA-N
CSID:4053485, http://www.chemspider.com/Chemical-Structure.4053485.html (accessed 19:23, Mar 28, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.97 (Adapted Stein & Brown method) Melting Pt (deg C): 240.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-012 (Modified Grain method) Subcooled liquid VP: 8.56E-010 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): 27.18 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.558E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -13.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6032 Biowin2 (Non-Linear Model) : 0.8770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0774 (months ) Biowin4 (Primary Survey Model) : 3.5700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.1376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9134 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): 1.14E-007 Pa (8.56E-010 mm Hg) Log Koa (Koawin est ): 16.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.3 Octanol/air (Koa) model: 2.64E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3144 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3008 Log Koc: 3.478 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 = 1.225 (BCF = 16.8) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 7.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.601E+012 hours (6.67E+010 days) Half-Life from Model Lake : 1.746E+013 hours (7.276E+011 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 6.88e-006 1.86 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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