N-{3-[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoyl}norvaline
CCCC(C(=O)O)NC(=O)CCc1c(c2cc3c(coc3c(c2oc1=O)C)C(C)(C)C)C
InChI=1S/C25H31NO6/c1-7-8-19(23(28)29)26-20(27)10-9-15-13(2)16-11-17-18(25(4,5)6)12-31-21(17)14(3)22(16)32-24(15)30/h11-12,19H,7-10H2,1-6H3,(H,26,27)(H,28,29)
UMTRLAMTQAJXON-UHFFFAOYSA-N
CSID:2965437, http://www.chemspider.com/Chemical-Structure.2965437.html (accessed 15:31, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.81 (Adapted Stein & Brown method) Melting Pt (deg C): 286.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-015 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.02542 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.445E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -13.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8651 Biowin2 (Non-Linear Model) : 0.9529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3871 (weeks-months) Biowin4 (Primary Survey Model) : 3.8087 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3247 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7298 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): 2.96E-010 Pa (2.22E-012 mm Hg) Log Koa (Koawin est ): 19.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+004 Octanol/air (Koa) model: 3.68E+006 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 = 148.6312 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 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 : 3.779E+004 Log Koc: 4.577 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: 5.65 (estimated) Volatilization from Water: Henry LC: 7.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+012 hours (7.041E+010 days) Half-Life from Model Lake : 1.844E+013 hours (7.681E+011 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00192 0.263 1000 Water 5.13 900 1000 Soil 51.6 1.8e+003 1000 Sediment 43.3 8.1e+003 0 Persistence Time: 2.59e+003 hr
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