Try beta.chemspider
5-Methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
Cc1cc(=O)oc2c1cc3c(c2)occ3c4ccccc4
InChI=1S/C18H12O3/c1-11-7-18(19)21-17-9-16-14(8-13(11)17)15(10-20-16)12-5-3-2-4-6-12/h2-10H,1H3
QBOFGIJNZZENAV-UHFFFAOYSA-N
CSID:605492, http://www.chemspider.com/Chemical-Structure.605492.html (accessed 12:04, Jun 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.72 (Adapted Stein & Brown method) Melting Pt (deg C): 173.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-009 (Modified Grain method) Subcooled liquid VP: 3.16E-007 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): 3.12 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -5.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9183 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7508 (weeks ) Biowin4 (Primary Survey Model) : 3.6830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3062 Biowin6 (MITI Non-Linear Model): 0.1197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3096 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): 4.21E-005 Pa (3.16E-007 mm Hg) Log Koa (Koawin est ): 9.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0712 Octanol/air (Koa) model: 0.00173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.72 Mackay model : 0.851 Octanol/air (Koa) model: 0.121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9407 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.609E+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 = 2.665 (BCF = 462.1) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 8.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+004 hours (497.6 days) Half-Life from Model Lake : 1.304E+005 hours (5434 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.116 1.31 1000 Water 22.1 360 1000 Soil 71.4 720 1000 Sediment 6.34 3.24e+003 0 Persistence Time: 507 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight