Try beta.chemspider
2-[(7-Hydroxy-9-methoxy-5-oxo-5H-furo[3,2-g]chromen-4-yl)oxy]propanoic acid
CC(C(=O)O)Oc1c2ccoc2c(c3c1c(=O)cc(o3)O)OC
InChI=1S/C15H12O8/c1-6(15(18)19)22-11-7-3-4-21-12(7)14(20-2)13-10(11)8(16)5-9(17)23-13/h3-6,17H,1-2H3,(H,18,19)
RBMPGCZGYFRINR-UHFFFAOYSA-N
CSID:298152, http://www.chemspider.com/Chemical-Structure.298152.html (accessed 02:06, May 10, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.05 (Adapted Stein & Brown method) Melting Pt (deg C): 211.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-012 (Modified Grain method) Subcooled liquid VP: 2.14E-010 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): 2.885e+004 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 544.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.253E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -16.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2286 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8170 (weeks ) Biowin4 (Primary Survey Model) : 4.1084 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7749 Biowin6 (MITI Non-Linear Model): 0.5985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7084 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.85E-008 Pa (2.14E-010 mm Hg) Log Koa (Koawin est ): 16.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 5.38E+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 = 91.2111 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 10 Log Koc: 1.000 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: -0.12 (estimated) Volatilization from Water: Henry LC: 8.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.239E+015 hours (5.162E+013 days) Half-Life from Model Lake : 1.352E+016 hours (5.632E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.15e-007 2.58 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight