Try beta.chemspider
6-({3-[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoyl}amino)hexanoic acid
Cc1c2cc3c(coc3c(c2oc(=O)c1CCC(=O)NCCCCCC(=O)O)C)C(C)(C)C
InChI=1S/C26H33NO6/c1-15-17(10-11-21(28)27-12-8-6-7-9-22(29)30)25(31)33-24-16(2)23-19(13-18(15)24)20(14-32-23)26(3,4)5/h13-14H,6-12H2,1-5H3,(H,27,28)(H,29,30)
RQYBKNJUPWBVOZ-UHFFFAOYSA-N
CSID:3641296, http://www.chemspider.com/Chemical-Structure.3641296.html (accessed 06:39, May 16, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.41 (Adapted Stein & Brown method) Melting Pt (deg C): 295.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-016 (Modified Grain method) Subcooled liquid VP: 7.12E-013 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): 0.01558 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -14.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8584 Biowin2 (Non-Linear Model) : 0.9431 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3561 (weeks-months) Biowin4 (Primary Survey Model) : 3.7885 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4815 Biowin6 (MITI Non-Linear Model): 0.1064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4064 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): 9.49E-011 Pa (7.12E-013 mm Hg) Log Koa (Koawin est ): 20.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+004 Octanol/air (Koa) model: 7.66E+007 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 = 148.3754 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs 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 : 7.421E+004 Log Koc: 4.870 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 = 0.750 (BCF = 5.623) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.582E+013 hours (1.076E+012 days) Half-Life from Model Lake : 2.817E+014 hours (1.174E+013 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000525 0.263 1000 Water 4.15 900 1000 Soil 51.4 1.8e+003 1000 Sediment 44.5 8.1e+003 0 Persistence Time: 3.01e+003 hr
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