Try beta.chemspider
2,12-Bis(2-methyl-2-propanyl)-14,15-didehydro-7,8-dihydro-6H-dibenzo[f,j][1,5]dioxacycloundecine
CC(C)(C)c1ccc2c(c1)C#Cc3cc(ccc3OCCCO2)C(C)(C)C
InChI=1S/C25H30O2/c1-24(2,3)20-10-12-22-18(16-20)8-9-19-17-21(25(4,5)6)11-13-23(19)27-15-7-14-26-22/h10-13,16-17H,7,14-15H2,1-6H3
WNMBNXHDUUIEJB-UHFFFAOYSA-N
CSID:352750, http://www.chemspider.com/Chemical-Structure.352750.html (accessed 04:55, May 15, 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) = 8.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.63 (Adapted Stein & Brown method) Melting Pt (deg C): 186.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 7.07E-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): 2.798e-005 log Kow used: 8.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.96E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.489E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.38 (KowWin est) Log Kaw used: -4.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4709 Biowin2 (Non-Linear Model) : 0.2518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8576 (months ) Biowin4 (Primary Survey Model) : 3.1721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2703 Biowin6 (MITI Non-Linear Model): 0.0498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8864 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): 9.43E-005 Pa (7.07E-007 mm Hg) Log Koa (Koawin est ): 12.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0318 Octanol/air (Koa) model: 1.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.535 Mackay model : 0.718 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.9711 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.809 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+006 Log Koc: 6.060 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 = 2.915 (BCF = 822) log Kow used: 8.38 (estimated) Volatilization from Water: Henry LC: 7.96E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1402 hours (58.43 days) Half-Life from Model Lake : 1.546E+004 hours (644.1 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0299 3.42 1000 Water 1.37 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.81e+003 hr
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