Try beta.chemspider
- 3 of 4 defined stereocentres
(1R,9R,10S)-7,9-Diphenyltetracyclo[8.2.2.0~2,6~.0~2,9~]tetradeca-6,11-dien-8-one
O=C2C(=C5/C4([C@]2(c1ccccc1)[C@@H]3/C=C\[C@H]4CC3)CCC5)\c6ccccc6
InChI=1S/C26H24O/c27-24-23(18-8-3-1-4-9-18)22-12-7-17-25(22)19-13-15-21(16-14-19)26(24,25)20-10-5-2-6-11-20/h1-6,8-11,13,15,19,21H,7,12,14,16-17H2/t19-,21+,25?,26+/m0/s1
AEMRHLQELNFFNG-HUQDIORHSA-N
CSID:8935794, http://www.chemspider.com/Chemical-Structure.8935794.html (accessed 07:43, Jul 9, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.67 (Adapted Stein & Brown method) Melting Pt (deg C): 196.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-009 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 0.02188 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013926 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 : 7.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.122E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -5.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4749 Biowin2 (Non-Linear Model) : 0.0913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.0199 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1346 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4104 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): 2.83E-005 Pa (2.12E-007 mm Hg) Log Koa (Koawin est ): 11.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.106 Octanol/air (Koa) model: 0.189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.793 Mackay model : 0.895 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.1402 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec Half-Life = 0.034 Days (at 7E11 mol/cm3) Half-Life = 49.041 Min Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.797E+006 Log Koc: 6.447 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 = 4.202 (BCF = 1.593e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 7.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.478E+004 hours (615.7 days) Half-Life from Model Lake : 1.614E+005 hours (6723 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.00575 0.521 1000 Water 2.14 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.4 1.3e+004 0 Persistence Time: 4.23e+003 hr
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