Try beta.chemspider
Methyl N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoyl]phenylalaninate
Cc1c(cc(o1)c2ccc3c(c2)OCCO3)C(=O)NC(Cc4ccccc4)C(=O)OC
InChI=1S/C24H23NO6/c1-15-18(14-21(31-15)17-8-9-20-22(13-17)30-11-10-29-20)23(26)25-19(24(27)28-2)12-16-6-4-3-5-7-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,25,26)
NGYGMEYRETYGRI-UHFFFAOYSA-N
CSID:2229710, http://www.chemspider.com/Chemical-Structure.2229710.html (accessed 00:28, Jul 6, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.34 (Adapted Stein & Brown method) Melting Pt (deg C): 247.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-012 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 4.041 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.811E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -11.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4739 Biowin2 (Non-Linear Model) : 0.4724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2088 (months ) Biowin4 (Primary Survey Model) : 3.5224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0255 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6284 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): 4.57E-008 Pa (3.43E-010 mm Hg) Log Koa (Koawin est ): 14.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.6 Octanol/air (Koa) model: 235 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 = 320.1578 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.054 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1757 Log Koc: 3.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.776 (BCF = 59.69) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 4.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.835E+010 hours (1.181E+009 days) Half-Life from Model Lake : 3.092E+011 hours (1.289E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000858 0.568 1000 Water 10.1 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.432 1.3e+004 0 Persistence Time: 2.66e+003 hr
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