Try beta.chemspider
9,10-Di(1,4-pentadiyn-3-ylidene)-9,10-dihydroanthracene
C#C/C(C#C)=C2/c1c(cccc1)\C(c3c2cccc3)=C(/C#C)C#C
InChI=1S/C24H12/c1-5-17(6-2)23-19-13-9-11-15-21(19)24(18(7-3)8-4)22-16-12-10-14-20(22)23/h1-4,9-16H
BPTDBWPWTBZWED-UHFFFAOYSA-N
CSID:9869848, http://www.chemspider.com/Chemical-Structure.9869848.html (accessed 00:50, Apr 26, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.22 (Adapted Stein & Brown method) Melting Pt (deg C): 178.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-008 (Modified Grain method) Subcooled liquid VP: 1.8E-006 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): 0.08259 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.177E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -5.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6046 Biowin2 (Non-Linear Model) : 0.2216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.4144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1157 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0026 BioHC Half-Life (days) : 10.0606 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 10.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.00272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 399.0469 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.299 Min Ozone Reaction: OVERALL Ozone Rate Constant = 50.411999 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.735 Min Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.533E+006 Log Koc: 6.877 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 = 2.961 (BCF = 913.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8185 hours (341 days) Half-Life from Model Lake : 8.943E+004 hours (3726 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.011 0.295 1000 Water 13.7 900 1000 Soil 68.3 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 1.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight