Try beta.chemspider
4,4',6',12',17',17'-Hexamethyl-3,4-dihydro-5H,19'H-spiro[furan-2,8'-[9,18,24]trioxapentacyclo[19.2.1.0~4,12~.0~5,10~.0~16,22~]tetracosa[20,22]diene]-5,19'-dione
CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC5C=C6C(CCCC4(C3)C)C(OC(=O)C=C6O5)(C)C)C
InChI=1S/C30H42O6/c1-17-14-30(15-18(2)26(32)36-30)34-23-16-28(5)10-7-8-21-20-12-19(9-11-29(28,6)25(17)23)33-22(20)13-24(31)35-27(21,3)4/h12-13,17-19,21,23,25H,7-11,14-16H2,1-6H3
DWTPZWHXVUGASY-UHFFFAOYSA-N
CSID:3021278, http://www.chemspider.com/Chemical-Structure.3021278.html (accessed 09:59, Apr 23, 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) = 6.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.34 (Adapted Stein & Brown method) Melting Pt (deg C): 260.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-013 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 0.0009248 log Kow used: 6.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.128E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.91 (KowWin est) Log Kaw used: -8.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5719 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5118 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4368 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0195 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): 8.05E-009 Pa (6.04E-011 mm Hg) Log Koa (Koawin est ): 15.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 373 Octanol/air (Koa) model: 432 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 = 163.2955 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 171.112503 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 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 : 2.722E+004 Log Koc: 4.435 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 = 4.617 (BCF = 4.144e+004) log Kow used: 6.91 (estimated) Volatilization from Water: Henry LC: 1.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.157E+007 hours (4.821E+005 days) Half-Life from Model Lake : 1.262E+008 hours (5.259E+006 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.000673 0.146 1000 Water 0.871 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.03e+004 hr
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