Try beta.chemspider
N-[(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]glycine
Cc1c2cc3c4c(oc3c(c2oc(=O)c1CC(=O)NCC(=O)O)C)CCCC4
InChI=1S/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-20(15)11(2)19(13)28-21(26)14(10)8-17(23)22-9-18(24)25/h7H,3-6,8-9H2,1-2H3,(H,22,23)(H,24,25)
HGUMYHBRSZJMAB-UHFFFAOYSA-N
CSID:1391105, http://www.chemspider.com/Chemical-Structure.1391105.html (accessed 12:02, Apr 25, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.38 (Adapted Stein & Brown method) Melting Pt (deg C): 276.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-014 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 2.163 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.242E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -14.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1860 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5780 (weeks-months) Biowin4 (Primary Survey Model) : 3.9089 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3000 Biowin6 (MITI Non-Linear Model): 0.0727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3516 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): 1.09E-009 Pa (8.19E-012 mm Hg) Log Koa (Koawin est ): 18.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+003 Octanol/air (Koa) model: 4.51E+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 = 218.7829 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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 : 5411 Log Koc: 3.733 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 = 0.500 (BCF = 3.162) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 8.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.335E+013 hours (5.561E+011 days) Half-Life from Model Lake : 1.456E+014 hours (6.066E+012 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000131 0.245 1000 Water 11.3 900 1000 Soil 87 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.85e+003 hr
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