Try beta.chemspider
- Double-bond stereo
Di(tricyclo[8.2.2.2~4,7~]hexadeca-1,3,5,7,9,11,13,15-octaen-2-yl)methanone
O=C(C=1/C=C3\C=C/C(=C\C=C\2/C=C\C=1/C=C/2)/C=C3)C=6/C=C4\C=C/C(/C=C4)=C/C=C5\C=C/C=6/C=C5
InChI=1S/C33H22O/c34-33(31-21-27-9-5-23(6-10-27)1-3-25-13-17-29(31)18-14-25)32-22-28-11-7-24(8-12-28)2-4-26-15-19-30(32)20-16-26/h1-22H/b3-1-,4-2-,23-1-,24-2-,25-3-,26-4-,27-21-,28-22-,31-21+,31-29+,32-22+,32-30+
MERJNBISDOLPHT-RCTRVJHYSA-N
CSID:8750235, http://www.chemspider.com/Chemical-Structure.8750235.html (accessed 05:32, Apr 27, 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) = 9.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.26 (Adapted Stein & Brown method) Melting Pt (deg C): 244.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-009 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): 2.688e-005 log Kow used: 9.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8954e-005 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 : 5.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.18 (KowWin est) Log Kaw used: -3.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5475 Biowin2 (Non-Linear Model) : 0.0262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.1986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3267 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1733 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 12.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 372.6795 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.664 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.955000 E-17 cm3/molecule-sec Half-Life = 0.388 Days (at 7E11 mol/cm3) Half-Life = 9.308 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.819E+008 Log Koc: 8.260 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 = 1.821 (BCF = 66.25) log Kow used: 9.18 (estimated) Volatilization from Water: Henry LC: 5.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 217.4 hours (9.057 days) Half-Life from Model Lake : 2546 hours (106.1 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00631 0.641 1000 Water 1.39 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.72e+003 hr
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