Try beta.chemspider
3-[1-Hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one
CC1=CCC(OC1=O)C(C)(C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C)O
InChI=1S/C30H40O5/c1-18-7-11-24(34-26(18)32)30(6,33)23-14-16-28(4)22-10-9-21-19(8-12-25(31)35-27(21,2)3)17-20(22)13-15-29(23,28)5/h7-8,12,17,21,23-24,33H,9-11,13-16H2,1-6H3
QZQNSZDOEZMGEJ-UHFFFAOYSA-N
CSID:385381, http://www.chemspider.com/Chemical-Structure.385381.html (accessed 01:11, May 14, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.85 (Adapted Stein & Brown method) Melting Pt (deg C): 264.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-016 (Modified Grain method) Subcooled liquid VP: 6.21E-014 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): 0.0783 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.179E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -8.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1314 Biowin2 (Non-Linear Model) : 0.0724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9984 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4428 Biowin6 (MITI Non-Linear Model): 0.0334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6504 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): 8.28E-012 Pa (6.21E-014 mm Hg) Log Koa (Koawin est ): 13.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+005 Octanol/air (Koa) model: 21.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.3773 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.342 Min Ozone Reaction: OVERALL Ozone Rate Constant = 230.014999 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.174 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 : 1.411E+005 Log Koc: 5.150 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 = 3.443 (BCF = 2773) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 6.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+007 hours (8.055E+005 days) Half-Life from Model Lake : 2.109E+008 hours (8.787E+006 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.000745 0.104 1000 Water 3.18 4.32e+003 1000 Soil 62.2 8.64e+003 1000 Sediment 34.6 3.89e+004 0 Persistence Time: 6.69e+003 hr
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