3-[2-(4-Biphenylyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one
Cc1c(ccc2c1oc(=O)c3c2CCCCC3)OCC(=O)c4ccc(cc4)c5ccccc5
InChI=1S/C29H26O4/c1-19-27(17-16-24-23-10-6-3-7-11-25(23)29(31)33-28(19)24)32-18-26(30)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3
KAHBOSKMAQYMPW-UHFFFAOYSA-N
CSID:1515255, http://www.chemspider.com/Chemical-Structure.1515255.html (accessed 07:25, Apr 19, 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) = 6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.54 (Adapted Stein & Brown method) Melting Pt (deg C): 265.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-011 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): 0.002441 log Kow used: 6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.86 (KowWin est) Log Kaw used: -8.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0345 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2369 (months ) Biowin4 (Primary Survey Model) : 3.4353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3441 Biowin6 (MITI Non-Linear Model): 0.0919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9833 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (Koawin est ): 15.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 Octanol/air (Koa) model: 522 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 = 152.9810 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 6.525E+005 Log Koc: 5.815 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 = 3.742 (BCF = 5518) log Kow used: 6.86 (estimated) Volatilization from Water: Henry LC: 8.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+007 hours (6.14E+005 days) Half-Life from Model Lake : 1.608E+008 hours (6.698E+006 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.000271 0.0254 1000 Water 1.65 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight