N-[3-(2,5,9-Trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]glycine
Cc1c2cc3c(c(oc3c(c2oc(=O)c1CCC(=O)NCC(=O)O)C)C)c4ccccc4
InChI=1S/C25H23NO6/c1-13-17(9-10-20(27)26-12-21(28)29)25(30)32-23-14(2)24-19(11-18(13)23)22(15(3)31-24)16-7-5-4-6-8-16/h4-8,11H,9-10,12H2,1-3H3,(H,26,27)(H,28,29)
DCVQBPAJVBMWEA-UHFFFAOYSA-N
CSID:1396733, http://www.chemspider.com/Chemical-Structure.1396733.html (accessed 02:09, Apr 18, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.02 (Adapted Stein & Brown method) Melting Pt (deg C): 308.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-017 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.2033 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.295E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -15.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2356 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.9101 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3550 Biowin6 (MITI Non-Linear Model): 0.0532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4727 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): 1.64E-011 Pa (1.23E-013 mm Hg) Log Koa (Koawin est ): 20.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+005 Octanol/air (Koa) model: 2.63E+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 = 164.5066 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 5.613E+004 Log Koc: 4.749 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: 4.65 (estimated) Volatilization from Water: Henry LC: 1.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+014 hours (4.979E+012 days) Half-Life from Model Lake : 1.304E+015 hours (5.432E+013 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.00105 0.259 1000 Water 10.1 900 1000 Soil 79.3 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 1.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight