Try beta.chemspider
3,9-Dimethyl-5-phenyl-7H-furo[3,2-g]chromen-7-one
Cc1coc2c1cc3c(cc(=O)oc3c2C)c4ccccc4
InChI=1S/C19H14O3/c1-11-10-21-18-12(2)19-16(8-14(11)18)15(9-17(20)22-19)13-6-4-3-5-7-13/h3-10H,1-2H3
QMPHYTYJKYYCCC-UHFFFAOYSA-N
CSID:617121, http://www.chemspider.com/Chemical-Structure.617121.html (accessed 15:49, May 21, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.24 (Adapted Stein & Brown method) Melting Pt (deg C): 177.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-009 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 4.278 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -5.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0209 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5701 (weeks-months) Biowin4 (Primary Survey Model) : 3.5257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3388 Biowin6 (MITI Non-Linear Model): 0.1273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2590 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): 4.85E-005 Pa (3.64E-007 mm Hg) Log Koa (Koawin est ): 9.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0618 Octanol/air (Koa) model: 0.00209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.691 Mackay model : 0.832 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.1964 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.466E+004 Log Koc: 4.976 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 = 2.468 (BCF = 294.1) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 3.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.704E+004 hours (1127 days) Half-Life from Model Lake : 2.951E+005 hours (1.23E+004 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.0284 0.703 1000 Water 16.5 900 1000 Soil 78.5 1.8e+003 1000 Sediment 5.02 8.1e+003 0 Persistence Time: 1.13e+003 hr
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