Try beta.chemspider
N-[2-(3-Fluorophenyl)ethyl]-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetamide
Cc1c(c(=O)oc2c1c(cc3c2CCC(O3)(C)C)OC)CC(=O)NCCc4cccc(c4)F
InChI=1S/C26H28FNO5/c1-15-19(13-22(29)28-11-9-16-6-5-7-17(27)12-16)25(30)32-24-18-8-10-26(2,3)33-20(18)14-21(31-4)23(15)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,28,29)
VSFDKVDJGKKBSV-UHFFFAOYSA-N
CSID:17474853, http://www.chemspider.com/Chemical-Structure.17474853.html (accessed 16:45, Apr 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.19 (Adapted Stein & Brown method) Melting Pt (deg C): 271.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-014 (Modified Grain method) Subcooled liquid VP: 1.61E-011 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): 0.0322 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.875E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -12.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2952 Biowin2 (Non-Linear Model) : 0.0368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3980 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3587 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6452 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): 2.15E-009 Pa (1.61E-011 mm Hg) Log Koa (Koawin est ): 18.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+003 Octanol/air (Koa) model: 5.82E+005 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 = 257.6468 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.890 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 2.695E+005 Log Koc: 5.431 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 = 3.486 (BCF = 3065) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.39E+011 hours (1.829E+010 days) Half-Life from Model Lake : 4.789E+012 hours (1.996E+011 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.000303 0.236 1000 Water 2.25 4.32e+003 1000 Soil 70.2 8.64e+003 1000 Sediment 27.6 3.89e+004 0 Persistence Time: 9.83e+003 hr
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