Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,6R,7S)-5,8-Bis(phenylethynyl)tricyclo[5.2.1.0~2,6~]deca-4,8-diene-3,10-dione
O=C2[C@@H]4C(/C#Cc1ccccc1)=C\[C@H]2[C@H]5C(=O)\C=C(\C#Cc3ccccc3)[C@@H]45
InChI=1S/C26H16O2/c27-22-16-20(14-12-18-9-5-2-6-10-18)23-24-19(15-21(25(22)23)26(24)28)13-11-17-7-3-1-4-8-17/h1-10,15-16,21,23-25H/t21-,23-,24+,25-/m0/s1
WCXRHKPNSDUQSH-CGBRIMPHSA-N
CSID:9934880, http://www.chemspider.com/Chemical-Structure.9934880.html (accessed 01:51, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.05 (Adapted Stein & Brown method) Melting Pt (deg C): 221.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-011 (Modified Grain method) Subcooled liquid VP: 8.51E-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): 0.8284 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0067651 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 : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.6418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months) Biowin4 (Primary Survey Model) : 3.2931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0197 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4549 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): 1.13E-006 Pa (8.51E-009 mm Hg) Log Koa (Koawin est ): 14.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64 Octanol/air (Koa) model: 149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.5854 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.447 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.603250 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.197 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.65E+005 Log Koc: 5.423 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 = 2.736 (BCF = 544.4) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.582E+008 hours (3.993E+007 days) Half-Life from Model Lake : 1.045E+010 hours (4.355E+008 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00118 0.711 1000 Water 10.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 7.07 8.1e+003 0 Persistence Time: 1.92e+003 hr
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