Try beta.chemspider
4-[(7,7-Dimethylbicyclo[2.2.1]hept-2-yl)oxy]-5-hydroxy-3,4,4a,9a-tetrahydro-2,9,10(1H)-anthracenetrione
CC1(C2CCC1C(C2)OC3CC(=O)CC4C3C(=O)c5c(cccc5O)C4=O)C
InChI=1S/C23H26O5/c1-23(2)11-6-7-15(23)17(8-11)28-18-10-12(24)9-14-20(18)22(27)19-13(21(14)26)4-3-5-16(19)25/h3-5,11,14-15,17-18,20,25H,6-10H2,1-2H3
NLLZPZMJMSXUEY-UHFFFAOYSA-N
CSID:4190966, http://www.chemspider.com/Chemical-Structure.4190966.html (accessed 00:41, Jul 7, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.71 (Adapted Stein & Brown method) Melting Pt (deg C): 223.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-012 (Modified Grain method) Subcooled liquid VP: 7.92E-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): 37.62 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1409.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: 3.46E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.906E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1705 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1221 (months ) Biowin4 (Primary Survey Model) : 3.1058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2596 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6591 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): 1.06E-007 Pa (7.92E-010 mm Hg) Log Koa (Koawin est ): 15.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.4 Octanol/air (Koa) model: 558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1078 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8471 Log Koc: 3.928 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 = 0.803 (BCF = 6.356) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.703E+010 hours (4.043E+009 days) Half-Life from Model Lake : 1.059E+012 hours (4.411E+010 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 9.83e-005 1.06 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.69e+003 hr
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