Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
Cc1c(oc2c1cc3c(c(c(=O)oc3c2)CCC(=O)NCc4ccc5c(c4)OCO5)C)C
InChI=1S/C25H23NO6/c1-13-15(3)31-21-10-22-19(9-18(13)21)14(2)17(25(28)32-22)5-7-24(27)26-11-16-4-6-20-23(8-16)30-12-29-20/h4,6,8-10H,5,7,11-12H2,1-3H3,(H,26,27)
RQVQFDBFVGFBAL-UHFFFAOYSA-N
CSID:4145658, http://www.chemspider.com/Chemical-Structure.4145658.html (accessed 17:24, Apr 26, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.49 (Adapted Stein & Brown method) Melting Pt (deg C): 282.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-015 (Modified Grain method) Subcooled liquid VP: 3.47E-012 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): 1.612 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.720E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3401 Biowin2 (Non-Linear Model) : 0.1110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1602 (months ) Biowin4 (Primary Survey Model) : 3.5002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1822 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3510 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): 4.63E-010 Pa (3.47E-012 mm Hg) Log Koa (Koawin est ): 15.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+003 Octanol/air (Koa) model: 1.73E+003 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 = 424.1934 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.155 Min Ozone Reaction: OVERALL Ozone Rate Constant = 98.364998 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.777 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 : 6650 Log Koc: 3.823 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 = 2.068 (BCF = 117) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.029E+010 hours (3.762E+009 days) Half-Life from Model Lake : 9.85E+011 hours (4.104E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00483 0.191 1000 Water 13.5 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 1.72e+003 hr
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