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3,3,6,6-Tetramethyl-9-(5-methyl-2-furyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
Cc1ccc(o1)C2C3=C(CC(CC3=O)(C)C)OC4=C2C(=O)CC(C4)(C)C
InChI=1S/C22H26O4/c1-12-6-7-15(25-12)20-18-13(23)8-21(2,3)10-16(18)26-17-11-22(4,5)9-14(24)19(17)20/h6-7,20H,8-11H2,1-5H3
GLZSGZZLPHBYHR-UHFFFAOYSA-N
CSID:1133326, http://www.chemspider.com/Chemical-Structure.1133326.html (accessed 11:59, Apr 24, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.44 (Adapted Stein & Brown method) Melting Pt (deg C): 187.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-008 (Modified Grain method) Subcooled liquid VP: 6.02E-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): 0.3721 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3886 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7221 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0160 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9807 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): 8.03E-005 Pa (6.02E-007 mm Hg) Log Koa (Koawin est ): 13.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0374 Octanol/air (Koa) model: 3.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.574 Mackay model : 0.749 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0752 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.954E+004 Log Koc: 4.470 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 = 2.242 (BCF = 174.6) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.105E+006 hours (3.377E+005 days) Half-Life from Model Lake : 8.842E+007 hours (3.684E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000556 2.82 1000 Water 3.09 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 12.3 3.89e+004 0 Persistence Time: 9.11e+003 hr
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