Try beta.chemspider
- Double-bond stereo
2,2,7,7,12,12,17,17-Octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone
CC1(C(=O)/C=C\C(=O)C(C(=O)/C=C\C(=O)C(C(=O)/C=C\C(=O)C(c2oc1cc2)(C)C)(C)C)(C)C)C
InChI=1S/C28H32O7/c1-25(2)17(29)9-10-18(30)26(3,4)20(32)12-14-22(34)28(7,8)24-16-15-23(35-24)27(5,6)21(33)13-11-19(25)31/h9-16H,1-8H3/b10-9+,13-11-,14-12+
OAVCWCVIFBSXIA-RMCUQVEVSA-N
CSID:4534064, http://www.chemspider.com/Chemical-Structure.4534064.html (accessed 02:58, Jul 4, 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) = 7.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.01 (Adapted Stein & Brown method) Melting Pt (deg C): 271.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.0005861 log Kow used: 7.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.27 (KowWin est) Log Kaw used: -20.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1760 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1538 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4073 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3162 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1208 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 27.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 1.57E+015 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 = 248.3374 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec Half-Life = 2.183 Days (at 7E11 mol/cm3) Half-Life = 52.389 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.621E+006 Log Koc: 6.559 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 = 4.436 (BCF = 2.727e+004) log Kow used: 7.27 (estimated) Volatilization from Water: Henry LC: 7.12E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.803E+019 hours (7.511E+017 days) Half-Life from Model Lake : 1.967E+020 hours (8.194E+018 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 7.68e-012 1.01 1000 Water 0.625 4.32e+003 1000 Soil 53.1 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 1.48e+004 hr
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